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

C28H31N5O2 — CID 90066701

IUPAC4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C1CCN(C(=O)c2cc(-c3n[nH]c(C)n3)c(C3CCC3)cc2C)CC1
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)33-11-9-21(10-12-33)22-8-7-19(16-29)14-26(22)35-3/h7-8,13-15,20-21H,4-6,9-12H2,1-3H3,(H,30,31,32)
InChIKeyGUBVYLSIGYFJRR-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]-3-methoxybenzonitrile

4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-3-methoxybenzonitrile (PubChem CID 90066701) 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]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-3-methoxybenzonitrile
PubChem CID90066701
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]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C1CCN(C(=O)c2cc(-c3n[nH]c(C)n3)c(C3CCC3)cc2C)CC1
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)33-11-9-21(10-12-33)22-8-7-19(16-29)14-26(22)35-3/h7-8,13-15,20-21H,4-6,9-12H2,1-3H3,(H,30,31,32)
InChIKeyGUBVYLSIGYFJRR-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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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]-3-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]-3-methoxybenzonitrile (CID 90066701) is 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-3-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]-3-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]-3-methoxybenzonitrile is COc1cc(C#N)ccc1C1CCN(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]piperidin-4-yl]-3-methoxybenzonitrile?
The InChIKey is GUBVYLSIGYFJRR-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)33-11-9-21(10-12-33)22-8-7-19(16-29)14-26(22)35-3/h7-8,13-15,20-21H,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]-3-methoxybenzonitrile?
4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]-3-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]-3-methoxybenzonitrile is sourced from PubChem (CID 90066701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).