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

C27H25ClFN5 — CID 11317465

IUPAC3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCNCC3)cc2)c1
InChIInChI=1S/C27H25ClFN5/c28-22-13-24-25(14-23(22)29)34-26(33-24)16-32-27(20-8-10-31-11-9-20)19-6-4-18(5-7-19)21-3-1-2-17(12-21)15-30/h1-7,12-14,20,27,31-32H,8-11,16H2,(H,33,34)
InChIKeyVYAXNDGTGFRSTP-UHFFFAOYSA-N
MW473.98 g/mol
LogP5.72
Rot. Bonds6

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

3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile (PubChem CID 11317465) has the molecular formula C27H25ClFN5 and a molecular weight of 473.98 g/mol. Its IUPAC name is 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile
PubChem CID11317465
Molecular FormulaC27H25ClFN5
Molecular Weight473.98 g/mol
Exact Mass473.18
IUPAC Name3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCNCC3)cc2)c1
InChIInChI=1S/C27H25ClFN5/c28-22-13-24-25(14-23(22)29)34-26(33-24)16-32-27(20-8-10-31-11-9-20)19-6-4-18(5-7-19)21-3-1-2-17(12-21)15-30/h1-7,12-14,20,27,31-32H,8-11,16H2,(H,33,34)
InChIKeyVYAXNDGTGFRSTP-UHFFFAOYSA-N
XLogP5.72
TPSA76.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 55.72
H-Bond Donors ≤ 53
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
6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814241
5-Chloro-1-(phenylmethyl)-2-piperazin-1-ylbenzimidazole
CID 10806082
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
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
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
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]-piperidin-4-ylmethyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile (CID 11317465) is 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCNCC3)cc2)c1.
What is the InChIKey of 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile?
The InChIKey is VYAXNDGTGFRSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5/c28-22-13-24-25(14-23(22)29)34-26(33-24)16-32-27(20-8-10-31-11-9-20)19-6-4-18(5-7-19)21-3-1-2-17(12-21)15-30/h1-7,12-14,20,27,31-32H,8-11,16H2,(H,33,34).
What are the key properties of 3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile?
3-[4-[[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile has a molecular weight of 473.98 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 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]-piperidin-4-ylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 11317465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).