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

C23H25FN4O3 — CID 91810048

IUPAC3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(C)cc3)CC2)cc1F
InChIInChI=1S/C23H25FN4O3/c1-15-3-5-16(6-4-15)14-28-21(25-26-23(28)30)17-9-11-27(12-10-17)22(29)18-7-8-20(31-2)19(24)13-18/h3-8,13,17H,9-12,14H2,1-2H3,(H,26,30)
InChIKeyNVPBSXSABJMIRR-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.10
Rot. Bonds5

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

3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91810048) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91810048
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(C)cc3)CC2)cc1F
InChIInChI=1S/C23H25FN4O3/c1-15-3-5-16(6-4-15)14-28-21(25-26-23(28)30)17-9-11-27(12-10-17)22(29)18-7-8-20(31-2)19(24)13-18/h3-8,13,17H,9-12,14H2,1-2H3,(H,26,30)
InChIKeyNVPBSXSABJMIRR-UHFFFAOYSA-N
XLogP3.10
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91810048) is 3-[1-(3-fluoro-4-methoxybenzoyl)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-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is COc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(C)cc3)CC2)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is NVPBSXSABJMIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-15-3-5-16(6-4-15)14-28-21(25-26-23(28)30)17-9-11-27(12-10-17)22(29)18-7-8-20(31-2)19(24)13-18/h3-8,13,17H,9-12,14H2,1-2H3,(H,26,30).
What are the key properties of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 424.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91810048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).