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

C28H31N5O2 — CID 90066702

IUPAC4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-2-methoxybenzonitrile
SMILESCOc1cc(C2CCN(C(=O)c3cc(-c4n[nH]c(C)n4)c(C4CCC4)cc3C)CC2)ccc1C#N
InChIInChI=1S/C28H31N5O2/c1-17-13-24(20-5-4-6-20)25(27-30-18(2)31-32-27)15-23(17)28(34)33-11-9-19(10-12-33)21-7-8-22(16-29)26(14-21)35-3/h7-8,13-15,19-20H,4-6,9-12H2,1-3H3,(H,30,31,32)
InChIKeyUUVYYRHZFDQCDQ-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.26
Rot. Bonds5

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

4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-2-methoxybenzonitrile (PubChem CID 90066702) 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]piperidin-4-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-2-methoxybenzonitrile
PubChem CID90066702
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]piperidin-4-yl]-2-methoxybenzonitrile
SMILESCOc1cc(C2CCN(C(=O)c3cc(-c4n[nH]c(C)n4)c(C4CCC4)cc3C)CC2)ccc1C#N
InChIInChI=1S/C28H31N5O2/c1-17-13-24(20-5-4-6-20)25(27-30-18(2)31-32-27)15-23(17)28(34)33-11-9-19(10-12-33)21-7-8-22(16-29)26(14-21)35-3/h7-8,13-15,19-20H,4-6,9-12H2,1-3H3,(H,30,31,32)
InChIKeyUUVYYRHZFDQCDQ-UHFFFAOYSA-N
XLogP5.26
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 ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 86269947
CID 86269947
CID 90066737
CID 90066737
CID 90066850
CID 90066850
CID 117871327
CID 117871327
CID 117871884
CID 117871884
CID 90066701
CID 90066701
CID 53558879
CID 53558879
CID 53192141
CID 53192141
CID 53192162
CID 53192162
CID 53192356
CID 53192356
CID 53192373
CID 53192373
CID 53192426
CID 53192426

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]piperidin-4-yl]-2-methoxybenzonitrile?
The IUPAC name of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-2-methoxybenzonitrile (CID 90066702) is 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-2-methoxybenzonitrile is COc1cc(C2CCN(C(=O)c3cc(-c4n[nH]c(C)n4)c(C4CCC4)cc3C)CC2)ccc1C#N.
What is the InChIKey of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-2-methoxybenzonitrile?
The InChIKey is UUVYYRHZFDQCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-17-13-24(20-5-4-6-20)25(27-30-18(2)31-32-27)15-23(17)28(34)33-11-9-19(10-12-33)21-7-8-22(16-29)26(14-21)35-3/h7-8,13-15,19-20H,4-6,9-12H2,1-3H3,(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]piperidin-4-yl]-2-methoxybenzonitrile?
4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-2-methoxybenzonitrile has a molecular weight of 469.59 g/mol, XLogP of 5.26, 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]piperidin-4-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 90066702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).