3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile

C32H33ClFN5 — CID 11318709

IUPAC3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C32H33ClFN5/c33-27-17-29-30(18-28(27)34)38-31(37-29)20-36-32(24-12-14-39(15-13-24)26-6-1-2-7-26)23-10-8-22(9-11-23)25-5-3-4-21(16-25)19-35/h3-5,8-11,16-18,24,26,32,36H,1-2,6-7,12-15,20H2,(H,37,38)
InChIKeyOKZJGDJSXQYNID-UHFFFAOYSA-N
MW542.10 g/mol
LogP7.38
Rot. Bonds7

About 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile

3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile (PubChem CID 11318709) has the molecular formula C32H33ClFN5 and a molecular weight of 542.10 g/mol. Its IUPAC name is 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile
PubChem CID11318709
Molecular FormulaC32H33ClFN5
Molecular Weight542.10 g/mol
Exact Mass541.24
IUPAC Name3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C32H33ClFN5/c33-27-17-29-30(18-28(27)34)38-31(37-29)20-36-32(24-12-14-39(15-13-24)26-6-1-2-7-26)23-10-8-22(9-11-23)25-5-3-4-21(16-25)19-35/h3-5,8-11,16-18,24,26,32,36H,1-2,6-7,12-15,20H2,(H,37,38)
InChIKeyOKZJGDJSXQYNID-UHFFFAOYSA-N
XLogP7.38
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.10
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
CID 139392859
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814240
4''-[[(6-chloro-5-fluoro-1H-benzoimidazol-2-ylmethyl)-amino]-(1-cyclopropylmethyl-piperidin-4-yl)-methyl]-biphenyl-3-carbonitrile
CID 11156790
3-((1R,4R,6R)-4-((6-chloro-5-fluoro-1H-benzo[d]imidazol-2-yl)((1-(methylsulfonyl)piperidin-4-yl)methyl)amino)bicyclo[4.1.0]heptan-1-yl)benzonitrile
CID 11168918
3-((1S,4R,5S)-4-((5,6-dichloro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[3.1.0]hexan-1-yl)benzonitrile
CID 11191656
4''-{[(6-chloro-5-fluoro-1H-benzoimidazol-2-ylmethyl)-amino]-piperidin-4-yl-methyl}-biphenyl-3-carbonitrile
CID 11317465
3-((1S,4R,5S)-4-((5,6-difluoro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[3.1.0]hexan-1-yl)benzonitrile
CID 11317824
3-((1S,4R,5S)-4-((6-chloro-5-fluoro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[3.1.0]hexan-1-yl)benzonitrile
CID 11329623
3-((1R,4R,6R)-4-((6-chloro-5-fluoro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[4.1.0]heptan-1-yl)benzonitrile
CID 11329860
3-((1R,4R,6R)-4-((5,6-dichloro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[4.1.0]heptan-1-yl)benzonitrile
CID 11353174
4''-[1-(1-benzyl-piperidin-4-yl)-3-(4,6-dichloro-1H-benzoimidazol-2-yl)-propyl]-biphenyl-3-carbonitrile
CID 11433168
4''-[(1-cyclopropylmethyl-piperidin-4-ylidene)-(5,6-dichloro-1H-benzoimidazol-2-yl)-methyl]-biphenyl-3-carbonitrile
CID 11497179

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile (CID 11318709) is 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(C4CCCC4)CC3)cc2)c1.
What is the InChIKey of 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile?
The InChIKey is OKZJGDJSXQYNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5/c33-27-17-29-30(18-28(27)34)38-31(37-29)20-36-32(24-12-14-39(15-13-24)26-6-1-2-7-26)23-10-8-22(9-11-23)25-5-3-4-21(16-25)19-35/h3-5,8-11,16-18,24,26,32,36H,1-2,6-7,12-15,20H2,(H,37,38).
What are the key properties of 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile?
3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile has a molecular weight of 542.10 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-(1-cyclopentylpiperidin-4-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 11318709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).