4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile

C28H33N5O — CID 118260357

IUPAC4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCCC(CC)c1cc(C)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1n[nH]c(C)n1
InChIInChI=1S/C28H33N5O/c1-5-21(6-2)25-15-18(3)24(16-26(25)27-30-19(4)31-32-27)28(34)33-13-11-23(12-14-33)22-9-7-20(17-29)8-10-22/h7-10,15-16,21,23H,5-6,11-14H2,1-4H3,(H,30,31,32)
InChIKeyYXVNWMKXSIEHNY-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.88
Rot. Bonds6

About 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile

4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile (PubChem CID 118260357) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
PubChem CID118260357
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCCC(CC)c1cc(C)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1n[nH]c(C)n1
InChIInChI=1S/C28H33N5O/c1-5-21(6-2)25-15-18(3)24(16-26(25)27-30-19(4)31-32-27)28(34)33-13-11-23(12-14-33)22-9-7-20(17-29)8-10-22/h7-10,15-16,21,23H,5-6,11-14H2,1-4H3,(H,30,31,32)
InChIKeyYXVNWMKXSIEHNY-UHFFFAOYSA-N
XLogP5.88
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen
CID 176574142
4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 139453895
methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate
CID 178075954
4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile
CID 178075942
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
[4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone
CID 138717642
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
4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 139558157
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033417
4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 90030314

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile (CID 118260357) is 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile is CCC(CC)c1cc(C)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1n[nH]c(C)n1.
What is the InChIKey of 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is YXVNWMKXSIEHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-5-21(6-2)25-15-18(3)24(16-26(25)27-30-19(4)31-32-27)28(34)33-13-11-23(12-14-33)22-9-7-20(17-29)8-10-22/h7-10,15-16,21,23H,5-6,11-14H2,1-4H3,(H,30,31,32).
What are the key properties of 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile?
4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 455.61 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 118260357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).