Structural Complex
Chemical ID: A1CZX
IUPAC Name: N-(4-{2-[2,4-bis(trifluoromethyl)phenyl]-N-phenylacetamido}but-2-yn-1-yl)pyridine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCC#CCN(C(=O)Cc1ccccc1)c1ccccc1)c1cccnc1
InChI: InChI=1S/C24H21N3O2/c28-23(18-20-10-3-1-4-11-20)27(22-13-5-2-6-14-22)17-8-7-16-26-24(29)21-12-9-15-25-19-21/h1-6,9-15,19H,16-18H2,(H,26,29)
InChI Key: BSAJJSYLDNOTKP-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H19 F6 N3 O2
Molecular weight: 519.438
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-(4-{2-[2,4-bis(trifluoromethyl)phenyl]-N-phenylacetamido}but-2-yn-1-yl)pyridine-3-carboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[4-[2-[2,4-bis(trifluoromethyl)phenyl]ethanoyl-phenyl-amino]but-2-ynyl]pyridine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(NCC#CCN(c1ccccc1)C(=O)Cc1ccc(cc1C(F)(F)F)C(F)(F)F)c1cccnc1
InChI InChI 1.06 InChI=1S/C26H19F6N3O2/c27-25(28,29)20-11-10-18(22(16-20)26(30,31)32)15-23(36)35(21-8-2-1-3-9-21)14-5-4-13-34-24(37)19-7-6-12-33-17-19/h1-3,6-12,16-17H,13-15H2,(H,34,37)
InChIKey InChI 1.06 KCIABWFZOQITRU-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 FC(F)(F)c1ccc(CC(=O)N(CC#CCNC(=O)c2cccnc2)c3ccccc3)c(c1)C(F)(F)F
SMILES CACTVS 3.385 FC(F)(F)c1ccc(CC(=O)N(CC#CCNC(=O)c2cccnc2)c3ccccc3)c(c1)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)N(CC#CCNC(=O)c2cccnc2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)N(CC#CCNC(=O)c2cccnc2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F
Chemical Database Mapping
Database Reference ID
PubChem 168271607
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