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

C31H31ClFN5 — CID 11156790

IUPAC3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C31H31ClFN5/c32-26-15-28-29(16-27(26)33)37-30(36-28)18-35-31(24-10-12-38(13-11-24)19-20-4-5-20)23-8-6-22(7-9-23)25-3-1-2-21(14-25)17-34/h1-3,6-9,14-16,20,24,31,35H,4-5,10-13,18-19H2,(H,36,37)
InChIKeyIFIJZCFVDUUXOH-UHFFFAOYSA-N
MW528.08 g/mol
LogP6.85
Rot. Bonds8

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

3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile (PubChem CID 11156790) has the molecular formula C31H31ClFN5 and a molecular weight of 528.08 g/mol. Its IUPAC name is 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile
PubChem CID11156790
Molecular FormulaC31H31ClFN5
Molecular Weight528.08 g/mol
Exact Mass527.23
IUPAC Name3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C31H31ClFN5/c32-26-15-28-29(16-27(26)33)37-30(36-28)18-35-31(24-10-12-38(13-11-24)19-20-4-5-20)23-8-6-22(7-9-23)25-3-1-2-21(14-25)17-34/h1-3,6-9,14-16,20,24,31,35H,4-5,10-13,18-19H2,(H,36,37)
InChIKeyIFIJZCFVDUUXOH-UHFFFAOYSA-N
XLogP6.85
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.08
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazole
CID 134814238
6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814239
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
1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
CID 164614320
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
4''-[1-(5-fluoro-6-trifluoromethyl-1H-benzoimidazol-2-yl)-6-aza-spiro[2.5]oct-1-yl]-biphenyl-3-carbonitrile
CID 11191034
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
3-((1R,4R,6R)-4-((5,6-difluoro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[4.1.0]heptan-1-yl)benzonitrile
CID 11272081
3-((1R,4R,6R)-4-((5,6-dichloro-1H-benzo[d]imidazol-2-yl)((1-(methylsulfonyl)piperidin-4-yl)methyl)amino)bicyclo[4.1.0]heptan-1-yl)benzonitrile
CID 11307645
4''-{[(6-chloro-5-fluoro-1H-benzoimidazol-2-ylmethyl)-amino]-piperidin-4-yl-methyl}-biphenyl-3-carbonitrile
CID 11317465
4''-[[(6-chloro-5-fluoro-1H-benzoimidazol-2-ylmethyl)-amino]-(1-cyclopentyl-piperidin-4-yl)-methyl]-biphenyl-3-carbonitrile
CID 11318709

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile (CID 11156790) is 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(CC4CC4)CC3)cc2)c1.
What is the InChIKey of 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile?
The InChIKey is IFIJZCFVDUUXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5/c32-26-15-28-29(16-27(26)33)37-30(36-28)18-35-31(24-10-12-38(13-11-24)19-20-4-5-20)23-8-6-22(7-9-23)25-3-1-2-21(14-25)17-34/h1-3,6-9,14-16,20,24,31,35H,4-5,10-13,18-19H2,(H,36,37).
What are the key properties of 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile?
3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile has a molecular weight of 528.08 g/mol, XLogP of 6.85, 8 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-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 11156790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).