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

C21H21FN4O3 — CID 91809888

IUPAC3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)cc1F
InChIInChI=1S/C21H21FN4O3/c1-29-18-8-7-15(13-17(18)22)20(27)25-11-9-14(10-12-25)19-23-24-21(28)26(19)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,24,28)
InChIKeyZULPZSRMGPYCJZ-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.73
Rot. Bonds4

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

3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 91809888) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID91809888
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)cc1F
InChIInChI=1S/C21H21FN4O3/c1-29-18-8-7-15(13-17(18)22)20(27)25-11-9-14(10-12-25)19-23-24-21(28)26(19)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,24,28)
InChIKeyZULPZSRMGPYCJZ-UHFFFAOYSA-N
XLogP2.73
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.73
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-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 91809888) is 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is COc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZULPZSRMGPYCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-29-18-8-7-15(13-17(18)22)20(27)25-11-9-14(10-12-25)19-23-24-21(28)26(19)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,24,28).
What are the key properties of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 396.42 g/mol, XLogP of 2.73, 4 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-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).