English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

N2T

Summary

Name:	(2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE
Formula:	C23 H25 F2 N3 O
Formal charge:	0
Formula weight:	397.461 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydro-1H-pyrrole-1-carboxamide
OpenEye OEToolkits	1.5.0	(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cc(c(F)cc1)C4=CC(c2ccccc2)N(C(=O)N(C)C3CCNCC3)C4
SMILES_CANONICAL	CACTVS	3.341	CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F
SMILES	CACTVS	3.341	CN(C1CCNCC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4cc(F)ccc4F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(ccc4F)F
SMILES	OpenEye OEToolkits	1.5.0	CN(C1CCNCC1)C(=O)N2CC(=CC2c3ccccc3)c4cc(ccc4F)F
InChI	InChI	1.03	InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1
InChIKey	InChI	1.03	NKLVBHMAIMEVEH-QFIPXVFZSA-N

221716

PDB entries from 2024-06-26

PDB statistics

PDBj update info

Contact PDBj

numon