4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile

C28H33N5O2 — CID 139453895

IUPAC4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCOCCC(C)c1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C)n[nH]1
InChIInChI=1S/C28H33N5O2/c1-18(11-14-35-4)26-30-27(32-31-26)24-16-25(20(3)15-19(24)2)28(34)33-12-9-23(10-13-33)22-7-5-21(17-29)6-8-22/h5-8,15-16,18,23H,9-14H2,1-4H3,(H,30,31,32)
InChIKeyWHMBTDQTRWFHHP-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.12
Rot. Bonds7

About 4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile

4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile (PubChem CID 139453895) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
PubChem CID139453895
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCOCCC(C)c1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C)n[nH]1
InChIInChI=1S/C28H33N5O2/c1-18(11-14-35-4)26-30-27(32-31-26)24-16-25(20(3)15-19(24)2)28(34)33-12-9-23(10-13-33)22-7-5-21(17-29)6-8-22/h5-8,15-16,18,23H,9-14H2,1-4H3,(H,30,31,32)
InChIKeyWHMBTDQTRWFHHP-UHFFFAOYSA-N
XLogP5.12
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 159263575
2-methylpropyl N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 24987425
4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane
CID 144872548
4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 90066823
4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073
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-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one
CID 159660693
4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 122677163
4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile
CID 178075942

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile (CID 139453895) is 4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile is COCCC(C)c1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C)n[nH]1.
What is the InChIKey of 4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is WHMBTDQTRWFHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-18(11-14-35-4)26-30-27(32-31-26)24-16-25(20(3)15-19(24)2)28(34)33-12-9-23(10-13-33)22-7-5-21(17-29)6-8-22/h5-8,15-16,18,23H,9-14H2,1-4H3,(H,30,31,32).
What are the key properties of 4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 471.61 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 139453895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).