4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile

C24H23ClN4O — CID 90030314

IUPAC4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2Cl)c(C)[nH]1
InChIInChI=1S/C24H23ClN4O/c1-15-23(28-16(2)27-15)21-13-20(7-8-22(21)25)24(30)29-11-9-19(10-12-29)18-5-3-17(14-26)4-6-18/h3-8,13,19H,9-12H2,1-2H3,(H,27,28)
InChIKeyXUGVPEYOUQTYSI-UHFFFAOYSA-N
MW418.93 g/mol
LogP5.24
Rot. Bonds3

About 4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile

4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 90030314) has the molecular formula C24H23ClN4O and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile
PubChem CID90030314
Molecular FormulaC24H23ClN4O
Molecular Weight418.93 g/mol
Exact Mass418.16
IUPAC Name4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2Cl)c(C)[nH]1
InChIInChI=1S/C24H23ClN4O/c1-15-23(28-16(2)27-15)21-13-20(7-8-22(21)25)24(30)29-11-9-19(10-12-29)18-5-3-17(14-26)4-6-18/h3-8,13,19H,9-12H2,1-2H3,(H,27,28)
InChIKeyXUGVPEYOUQTYSI-UHFFFAOYSA-N
XLogP5.24
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.93
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 158946453
[3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylphenyl]-[4-(4-ethylphenyl)piperidin-1-yl]methanone
CID 176753163
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-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 118171141
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 121277579
4-[1-[3-[6-(azetidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 71719838
[3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylphenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)piperidin-1-yl]methanone
CID 90030559
[4-cyclopropyl-3-(2,5-dimethyl-1H-imidazol-4-yl)phenyl]-[4-(3-methylimidazo[1,5-a]pyridin-7-yl)piperidin-1-yl]methanone
CID 90066715
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
2-[5-chloro-4-[2-methyl-5-[4-[4-(methylamino)phenyl]piperidine-1-carbonyl]phenyl]-1H-imidazol-2-yl]acetonitrile
CID 155312907

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile (CID 90030314) is 4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile is Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2Cl)c(C)[nH]1.
What is the InChIKey of 4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is XUGVPEYOUQTYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O/c1-15-23(28-16(2)27-15)21-13-20(7-8-22(21)25)24(30)29-11-9-19(10-12-29)18-5-3-17(14-26)4-6-18/h3-8,13,19H,9-12H2,1-2H3,(H,27,28).
What are the key properties of 4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 418.93 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 90030314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).