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

C22H22F2N4O3 — CID 91810071

IUPAC3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C22H22F2N4O3/c1-31-19-7-4-16(12-18(19)24)21(29)27-10-8-15(9-11-27)20-25-26-22(30)28(20)13-14-2-5-17(23)6-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,26,30)
InChIKeyZCMFSOWSYLMFQW-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.93
Rot. Bonds5

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

3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91810071) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91810071
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C22H22F2N4O3/c1-31-19-7-4-16(12-18(19)24)21(29)27-10-8-15(9-11-27)20-25-26-22(30)28(20)13-14-2-5-17(23)6-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,26,30)
InChIKeyZCMFSOWSYLMFQW-UHFFFAOYSA-N
XLogP2.93
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.93
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-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91810071) is 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)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-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is COc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZCMFSOWSYLMFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-31-19-7-4-16(12-18(19)24)21(29)27-10-8-15(9-11-27)20-25-26-22(30)28(20)13-14-2-5-17(23)6-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,26,30).
What are the key properties of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 428.44 g/mol, XLogP of 2.93, 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-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91810071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).