4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile

C31H31N5O — CID 121277579

IUPAC4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2ccc(N3CCCC3)cc2[nH]1
InChIInChI=1S/C31H31N5O/c1-21-4-7-25(31(37)36-16-12-24(13-17-36)23-8-5-22(20-32)6-9-23)18-27(21)30-33-28-11-10-26(19-29(28)34-30)35-14-2-3-15-35/h4-11,18-19,24H,2-3,12-17H2,1H3,(H,33,34)
InChIKeyBDVRPCLOCCQWEL-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.03
Rot. Bonds4

About 4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile

4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 121277579) has the molecular formula C31H31N5O and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile
PubChem CID121277579
Molecular FormulaC31H31N5O
Molecular Weight489.62 g/mol
Exact Mass489.25
IUPAC Name4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2ccc(N3CCCC3)cc2[nH]1
InChIInChI=1S/C31H31N5O/c1-21-4-7-25(31(37)36-16-12-24(13-17-36)23-8-5-22(20-32)6-9-23)18-27(21)30-33-28-11-10-26(19-29(28)34-30)35-14-2-3-15-35/h4-11,18-19,24H,2-3,12-17H2,1H3,(H,33,34)
InChIKeyBDVRPCLOCCQWEL-UHFFFAOYSA-N
XLogP6.03
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 71719838
4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
1-[2-[5-[4-(4-ethynylphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
CID 89089944
4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 90030314
[3-(1H-benzimidazol-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
CID 141349864
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
4-[1-[3-(1H-imidazo[4,5-b]pyridin-2-ylamino)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 70872451
3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile
CID 110643372
4-[1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 90874745
4-[1-[4-methyl-3-[6-(propan-2-ylamino)-3-pyridinyl]benzoyl]azepan-4-yl]benzonitrile
CID 176574181

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile (CID 121277579) is 4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2ccc(N3CCCC3)cc2[nH]1.
What is the InChIKey of 4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is BDVRPCLOCCQWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O/c1-21-4-7-25(31(37)36-16-12-24(13-17-36)23-8-5-22(20-32)6-9-23)18-27(21)30-33-28-11-10-26(19-29(28)34-30)35-14-2-3-15-35/h4-11,18-19,24H,2-3,12-17H2,1H3,(H,33,34).
What are the key properties of 4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 489.62 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 121277579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).