3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile

C31H31Cl2N5 — CID 11295720

IUPAC3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C31H31Cl2N5/c32-26-17-28-29(18-27(26)33)37-30(36-28)20-35-31(12-14-38(15-13-31)25-6-1-2-7-25)24-10-8-22(9-11-24)23-5-3-4-21(16-23)19-34/h3-5,8-11,16-18,25,35H,1-2,6-7,12-15,20H2,(H,36,37)
InChIKeyYEFBPQQUZPVNET-UHFFFAOYSA-N
MW544.53 g/mol
LogP7.43
Rot. Bonds6

About 3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile

3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile (PubChem CID 11295720) has the molecular formula C31H31Cl2N5 and a molecular weight of 544.53 g/mol. Its IUPAC name is 3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile
PubChem CID11295720
Molecular FormulaC31H31Cl2N5
Molecular Weight544.53 g/mol
Exact Mass543.20
IUPAC Name3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C31H31Cl2N5/c32-26-17-28-29(18-27(26)33)37-30(36-28)20-35-31(12-14-38(15-13-31)25-6-1-2-7-25)24-10-8-22(9-11-24)23-5-3-4-21(16-23)19-34/h3-5,8-11,16-18,25,35H,1-2,6-7,12-15,20H2,(H,36,37)
InChIKeyYEFBPQQUZPVNET-UHFFFAOYSA-N
XLogP7.43
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile with MolForge

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Related Compounds

(2S)-2-[(2-amino-2-methylpropyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)propanamide
CID 57396167
1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
CID 164614320
N'-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-N'-[2-(diethylamino)ethyl]-N,N-diethylethane-1,2-diamine
CID 9934686
1-Benzyl-5,6-dichloro-2-piperazin-1-ylbenzimidazole
CID 10498784
4''-[[(6-chloro-5-fluoro-1H-benzoimidazol-2-ylmethyl)-amino]-(1-cyclopropylmethyl-piperidin-4-yl)-methyl]-biphenyl-3-carbonitrile
CID 11156790
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-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
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile (CID 11295720) is 3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C3(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)CCN(C4CCCC4)CC3)cc2)c1.
What is the InChIKey of 3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile?
The InChIKey is YEFBPQQUZPVNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5/c32-26-17-28-29(18-27(26)33)37-30(36-28)20-35-31(12-14-38(15-13-31)25-6-1-2-7-25)24-10-8-22(9-11-24)23-5-3-4-21(16-23)19-34/h3-5,8-11,16-18,25,35H,1-2,6-7,12-15,20H2,(H,36,37).
What are the key properties of 3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile?
3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile has a molecular weight of 544.53 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-cyclopentyl-4-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]piperidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 11295720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).