ISDA: 7NGI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: U9T

IUPAC Name: ~{N}-[2-(2-fluorophenyl)ethyl]-4-methyl-piperidine-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1ccccc1)N1CCCCC1

InChI: InChI=1S/C14H20N2O/c17-14(16-11-5-2-6-12-16)15-10-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,15,17)

InChI Key: VGMCFRMFYIUNSC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H21 F N2 O

Molecular weight: 264.338

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[2-(2-fluorophenyl)ethyl]-4-methyl-piperidine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H21FN2O/c1-12-7-10-18(11-8-12)15(19)17-9-6-13-4-2-3-5-14(13)16/h2-5,12H,6-11H2,1H3,(H,17,19)
InChIKey	InChI	1.03	ZOWZHYQKQARZGD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1CCN(CC1)C(=O)NCCc2ccccc2F
SMILES	CACTVS	3.385	CC1CCN(CC1)C(=O)NCCc2ccccc2F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1CCN(CC1)C(=O)NCCc2ccccc2F
SMILES	OpenEye OEToolkits	2.0.7	CC1CCN(CC1)C(=O)NCCc2ccccc2F

Chemical Database Mapping

Database	Reference ID
PubChem	108899991