3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one

C23H25FN4O2 — CID 91809949

IUPAC3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4ccc(C)c(F)c4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C23H25FN4O2/c1-15-3-6-17(7-4-15)14-28-21(25-26-23(28)30)18-9-11-27(12-10-18)22(29)19-8-5-16(2)20(24)13-19/h3-8,13,18H,9-12,14H2,1-2H3,(H,26,30)
InChIKeyLUGBWNGFQRFLKZ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.40
Rot. Bonds4

About 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one

3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91809949) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91809949
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4ccc(C)c(F)c4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C23H25FN4O2/c1-15-3-6-17(7-4-15)14-28-21(25-26-23(28)30)18-9-11-27(12-10-18)22(29)19-8-5-16(2)20(24)13-19/h3-8,13,18H,9-12,14H2,1-2H3,(H,26,30)
InChIKeyLUGBWNGFQRFLKZ-UHFFFAOYSA-N
XLogP3.40
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91809949) is 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is Cc1ccc(Cn2c(C3CCN(C(=O)c4ccc(C)c(F)c4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is LUGBWNGFQRFLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-15-3-6-17(7-4-15)14-28-21(25-26-23(28)30)18-9-11-27(12-10-18)22(29)19-8-5-16(2)20(24)13-19/h3-8,13,18H,9-12,14H2,1-2H3,(H,26,30).
What are the key properties of 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 408.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).