4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile

C31H34N4O — CID 91503932

IUPAC4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2)c(CN[C@H]2CCN(C(=O)C3CCNCC3)C[C@H]2c2ccccc2)c1
InChIInChI=1S/C31H34N4O/c32-20-23-11-12-28(24-7-3-1-4-8-24)27(19-23)21-34-30-15-18-35(31(36)26-13-16-33-17-14-26)22-29(30)25-9-5-2-6-10-25/h1-12,19,26,29-30,33-34H,13-18,21-22H2/t29-,30-/m0/s1
InChIKeyHXFPSIGUPLOPMH-KYJUHHDHSA-N
MW478.64 g/mol
LogP4.70
Rot. Bonds6

About 4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile

4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile (PubChem CID 91503932) has the molecular formula C31H34N4O and a molecular weight of 478.64 g/mol. Its IUPAC name is 4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile
PubChem CID91503932
Molecular FormulaC31H34N4O
Molecular Weight478.64 g/mol
Exact Mass478.27
IUPAC Name4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2)c(CN[C@H]2CCN(C(=O)C3CCNCC3)C[C@H]2c2ccccc2)c1
InChIInChI=1S/C31H34N4O/c32-20-23-11-12-28(24-7-3-1-4-8-24)27(19-23)21-34-30-15-18-35(31(36)26-13-16-33-17-14-26)22-29(30)25-9-5-2-6-10-25/h1-12,19,26,29-30,33-34H,13-18,21-22H2/t29-,30-/m0/s1
InChIKeyHXFPSIGUPLOPMH-KYJUHHDHSA-N
XLogP4.70
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate
CID 91216987
3-fluoro-4-[3-[[[(3R,4S)-1-[2-(4-hydroxy-2-oxo-1,3-oxazol-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]benzonitrile
CID 91514566
4-[3-[[[1-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)acetyl]-3-phenylpiperidin-4-yl]amino]methyl]-4-(trifluoromethoxy)phenyl]-3-fluorobenzonitrile
CID 69109340
6-[1-(piperidine-4-carbonyl)piperidin-4-yl]naphthalene-2-carbonitrile
CID 118639649
cyclopropyl-[(3R,4S)-4-hydroxy-3-phenylpiperidin-1-yl]methanone
CID 13039297
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2-(methoxymethyl)-6-phenylbenzamide
CID 90785005
[(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513589
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-(4-cyanophenyl)-2-(methoxymethyl)benzamide
CID 91506357
4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
CID 160925427
[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 87678551
6-[(2-phenylphenyl)methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779005
bis(cyclopropyl-[(3S,4R)-4-(4-fluorophenoxy)-3-phenylpiperidin-1-yl]methanone);hydrate
CID 70531461

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile (CID 91503932) is 4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile is N#Cc1ccc(-c2ccccc2)c(CN[C@H]2CCN(C(=O)C3CCNCC3)C[C@H]2c2ccccc2)c1.
What is the InChIKey of 4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is HXFPSIGUPLOPMH-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H34N4O/c32-20-23-11-12-28(24-7-3-1-4-8-24)27(19-23)21-34-30-15-18-35(31(36)26-13-16-33-17-14-26)22-29(30)25-9-5-2-6-10-25/h1-12,19,26,29-30,33-34H,13-18,21-22H2/t29-,30-/m0/s1.
What are the key properties of 4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile?
4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 478.64 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[[[(3R,4S)-3-phenyl-1-(piperidine-4-carbonyl)piperidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 91503932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).