4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile

C33H40ClN5 — CID 145397387

IUPAC4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
SMILESCc1nccn1CC(c1cccc(Cl)c1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C33H40ClN5/c1-25-36-15-18-38(25)24-33(28-5-2-3-6-28,30-7-4-8-31(34)19-30)29-13-16-37(17-14-29)21-27-22-39(23-27)32-11-9-26(20-35)10-12-32/h4,7-12,15,18-19,27-29H,2-3,5-6,13-14,16-17,21-24H2,1H3
InChIKeyVUASFGJKJAJEOV-UHFFFAOYSA-N
MW542.17 g/mol
LogP6.69
Rot. Bonds8

About 4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile

4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile (PubChem CID 145397387) has the molecular formula C33H40ClN5 and a molecular weight of 542.17 g/mol. Its IUPAC name is 4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
PubChem CID145397387
Molecular FormulaC33H40ClN5
Molecular Weight542.17 g/mol
Exact Mass541.30
IUPAC Name4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
SMILESCc1nccn1CC(c1cccc(Cl)c1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C33H40ClN5/c1-25-36-15-18-38(25)24-33(28-5-2-3-6-28,30-7-4-8-31(34)19-30)29-13-16-37(17-14-29)21-27-22-39(23-27)32-11-9-26(20-35)10-12-32/h4,7-12,15,18-19,27-29H,2-3,5-6,13-14,16-17,21-24H2,1H3
InChIKeyVUASFGJKJAJEOV-UHFFFAOYSA-N
XLogP6.69
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.17
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[[4-[(1R)-1-cyclopentyl-1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile;methyl carbamate
CID 145397424
4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 166724163
4-[1-(2-methylcyclopentyl)-2-(2-methylimidazol-1-yl)-1-phenylethyl]-1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidine
CID 166724263
4-[1-cyclopentyl-1-(3-fluorophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethyl]-1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]piperidine
CID 166724401
[2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651974
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651470
4-[3-[[4-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-methoxycyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-3,5-difluorobenzonitrile
CID 166724150
[2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate
CID 166724132
[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] carbamate
CID 175146430
4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397349
[(1S,2R)-2-[(1S)-1-(3-fluorophenyl)-1-[1-[[1-(4-methylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(3-methyl-1,2,4-triazol-4-yl)ethyl]cyclopentyl] propanoate
CID 158397063
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate
CID 166724101

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile (CID 145397387) is 4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile is Cc1nccn1CC(c1cccc(Cl)c1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of 4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
The InChIKey is VUASFGJKJAJEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5/c1-25-36-15-18-38(25)24-33(28-5-2-3-6-28,30-7-4-8-31(34)19-30)29-13-16-37(17-14-29)21-27-22-39(23-27)32-11-9-26(20-35)10-12-32/h4,7-12,15,18-19,27-29H,2-3,5-6,13-14,16-17,21-24H2,1H3.
What are the key properties of 4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile has a molecular weight of 542.17 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[1-(3-chlorophenyl)-1-cyclopentyl-2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile is sourced from PubChem (CID 145397387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).