N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide

C27H31N5O — CID 67582042

IUPACN-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CCNC(=O)C2CCCN(CCc3ccccc3)C2)cc1
InChIInChI=1S/C27H31N5O/c28-17-23-8-10-24(11-9-23)19-32-21-29-18-26(32)12-14-30-27(33)25-7-4-15-31(20-25)16-13-22-5-2-1-3-6-22/h1-3,5-6,8-11,18,21,25H,4,7,12-16,19-20H2,(H,30,33)
InChIKeyVAWQBYIXOKDTIH-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.42
Rot. Bonds9

About N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide

N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 67582042) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID67582042
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC NameN-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CCNC(=O)C2CCCN(CCc3ccccc3)C2)cc1
InChIInChI=1S/C27H31N5O/c28-17-23-8-10-24(11-9-23)19-32-21-29-18-26(32)12-14-30-27(33)25-7-4-15-31(20-25)16-13-22-5-2-1-3-6-22/h1-3,5-6,8-11,18,21,25H,4,7,12-16,19-20H2,(H,30,33)
InChIKeyVAWQBYIXOKDTIH-UHFFFAOYSA-N
XLogP3.42
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 18665730
5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 70274484
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 23291162
(3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 18665699
(3S)-1-[2-(2-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 18665682
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide
CID 23291158
methyl (3S,5R)-1-benzyl-5-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]piperidine-3-carboxylate
CID 70274061
(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide
CID 69397042
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 23291192
4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 22958700
(3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 18665704
4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 11004204

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide (CID 67582042) is N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide is N#Cc1ccc(Cn2cncc2CCNC(=O)C2CCCN(CCc3ccccc3)C2)cc1.
What is the InChIKey of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide?
The InChIKey is VAWQBYIXOKDTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c28-17-23-8-10-24(11-9-23)19-32-21-29-18-26(32)12-14-30-27(33)25-7-4-15-31(20-25)16-13-22-5-2-1-3-6-22/h1-3,5-6,8-11,18,21,25H,4,7,12-16,19-20H2,(H,30,33).
What are the key properties of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide?
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 67582042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).