4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile

C28H31N5O2 — CID 178075942

IUPAC4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile
SMILESCOC1(c2ccc(C#N)cc2)CCN(C(=O)c2cc(-c3n[nH]c(C)n3)c(C3CCC3)cc2C)CC1
InChIInChI=1S/C28H31N5O2/c1-18-15-24(21-5-4-6-21)25(26-30-19(2)31-32-26)16-23(18)27(34)33-13-11-28(35-3,12-14-33)22-9-7-20(17-29)8-10-22/h7-10,15-16,21H,4-6,11-14H2,1-3H3,(H,30,31,32)
InChIKeyFSWPMCWDQVORFW-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.01
Rot. Bonds5

About 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile

4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile (PubChem CID 178075942) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile
PubChem CID178075942
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile
SMILESCOC1(c2ccc(C#N)cc2)CCN(C(=O)c2cc(-c3n[nH]c(C)n3)c(C3CCC3)cc2C)CC1
InChIInChI=1S/C28H31N5O2/c1-18-15-24(21-5-4-6-21)25(26-30-19(2)31-32-26)16-23(18)27(34)33-13-11-28(35-3,12-14-33)22-9-7-20(17-29)8-10-22/h7-10,15-16,21H,4-6,11-14H2,1-3H3,(H,30,31,32)
InChIKeyFSWPMCWDQVORFW-UHFFFAOYSA-N
XLogP5.01
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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-5-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
CID 90030228
4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
CID 118260357
4-[1-[5-(2-butyl-1H-imidazol-5-yl)-4-cyclobutyl-2-methylbenzoyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513333
4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033417
4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 139453895
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
4-[2-[4-cyclobutyl-5-[5-iodo-2-(methoxymethyl)-1H-imidazol-4-yl]-2-methylbenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzonitrile
CID 178075929
4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile
CID 70907824
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile (CID 178075942) is 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile is COC1(c2ccc(C#N)cc2)CCN(C(=O)c2cc(-c3n[nH]c(C)n3)c(C3CCC3)cc2C)CC1.
What is the InChIKey of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile?
The InChIKey is FSWPMCWDQVORFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-18-15-24(21-5-4-6-21)25(26-30-19(2)31-32-26)16-23(18)27(34)33-13-11-28(35-3,12-14-33)22-9-7-20(17-29)8-10-22/h7-10,15-16,21H,4-6,11-14H2,1-3H3,(H,30,31,32).
What are the key properties of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile?
4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile has a molecular weight of 469.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile is sourced from PubChem (CID 178075942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).