4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile

C33H37N5 — CID 70274373

IUPAC4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile
SMILESC[C@H](NCC1CCCN(CC(c2ccccc2)c2ccccc2)C1)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C33H37N5/c1-26(33-21-35-25-38(33)23-28-16-14-27(19-34)15-17-28)36-20-29-9-8-18-37(22-29)24-32(30-10-4-2-5-11-30)31-12-6-3-7-13-31/h2-7,10-17,21,25-26,29,32,36H,8-9,18,20,22-24H2,1H3/t26-,29?/m0/s1
InChIKeyPVUSXFVFHFAKGZ-QUWDGAPNSA-N
MW503.69 g/mol
LogP6.00
Rot. Bonds10

About 4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 70274373) has the molecular formula C33H37N5 and a molecular weight of 503.69 g/mol. Its IUPAC name is 4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID70274373
Molecular FormulaC33H37N5
Molecular Weight503.69 g/mol
Exact Mass503.30
IUPAC Name4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile
SMILESC[C@H](NCC1CCCN(CC(c2ccccc2)c2ccccc2)C1)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C33H37N5/c1-26(33-21-35-25-38(33)23-28-16-14-27(19-34)15-17-28)36-20-29-9-8-18-37(22-29)24-32(30-10-4-2-5-11-30)31-12-6-3-7-13-31/h2-7,10-17,21,25-26,29,32,36H,8-9,18,20,22-24H2,1H3/t26-,29?/m0/s1
InChIKeyPVUSXFVFHFAKGZ-QUWDGAPNSA-N
XLogP6.00
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

1-(2,2-diphenylethyl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 70275287
(3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 18665699
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide
CID 23291158
(3S)-1-[2-(2-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 18665682
4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile
CID 63847968
N-[[1-(2-phenylpropyl)piperidin-3-yl]methyl]propan-2-amine
CID 63240509
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 23291162
(1R)-N-[(1-methylpiperidin-3-yl)methyl]-1-phenylethanamine
CID 81350574
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 113235336
4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048856
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 52513610

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile (CID 70274373) is 4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile is C[C@H](NCC1CCCN(CC(c2ccccc2)c2ccccc2)C1)c1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is PVUSXFVFHFAKGZ-QUWDGAPNSA-N. The full InChI is InChI=1S/C33H37N5/c1-26(33-21-35-25-38(33)23-28-16-14-27(19-34)15-17-28)36-20-29-9-8-18-37(22-29)24-32(30-10-4-2-5-11-30)31-12-6-3-7-13-31/h2-7,10-17,21,25-26,29,32,36H,8-9,18,20,22-24H2,1H3/t26-,29?/m0/s1.
What are the key properties of 4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 503.69 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(1S)-1-[[1-(2,2-diphenylethyl)piperidin-3-yl]methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70274373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).