[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone

C27H30F2N4O — CID 70907837

IUPAC[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C(F)F)cc4)CC3)c(C)cc2C2CCC2)n[nH]1
InChIInChI=1S/C27H30F2N4O/c1-16-14-23(20-4-3-5-20)24(26-30-17(2)31-32-26)15-22(16)27(34)33-12-10-19(11-13-33)18-6-8-21(9-7-18)25(28)29/h6-9,14-15,19-20,25H,3-5,10-13H2,1-2H3,(H,30,31,32)
InChIKeyFEYAWUHNXVUYBA-UHFFFAOYSA-N
MW464.56 g/mol
LogP6.31
Rot. Bonds5

About [4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone

[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 70907837) has the molecular formula C27H30F2N4O and a molecular weight of 464.56 g/mol. Its IUPAC name is [4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID70907837
Molecular FormulaC27H30F2N4O
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C(F)F)cc4)CC3)c(C)cc2C2CCC2)n[nH]1
InChIInChI=1S/C27H30F2N4O/c1-16-14-23(20-4-3-5-20)24(26-30-17(2)31-32-26)15-22(16)27(34)33-12-10-19(11-13-33)18-6-8-21(9-7-18)25(28)29/h6-9,14-15,19-20,25H,3-5,10-13H2,1-2H3,(H,30,31,32)
InChIKeyFEYAWUHNXVUYBA-UHFFFAOYSA-N
XLogP6.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone (CID 70907837) is [4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone is Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C(F)F)cc4)CC3)c(C)cc2C2CCC2)n[nH]1.
What is the InChIKey of [4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is FEYAWUHNXVUYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O/c1-16-14-23(20-4-3-5-20)24(26-30-17(2)31-32-26)15-22(16)27(34)33-12-10-19(11-13-33)18-6-8-21(9-7-18)25(28)29/h6-9,14-15,19-20,25H,3-5,10-13H2,1-2H3,(H,30,31,32).
What are the key properties of [4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone?
[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 464.56 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 70907837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).