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

C23H25FN4O4 — CID 91810115

IUPAC3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)c4ccc(OC)c(F)c4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C23H25FN4O4/c1-31-18-6-3-15(4-7-18)14-28-21(25-26-23(28)30)16-9-11-27(12-10-16)22(29)17-5-8-20(32-2)19(24)13-17/h3-8,13,16H,9-12,14H2,1-2H3,(H,26,30)
InChIKeyBHITUJWRQGBSAP-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.80
Rot. Bonds6

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

3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91810115) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91810115
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)c4ccc(OC)c(F)c4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C23H25FN4O4/c1-31-18-6-3-15(4-7-18)14-28-21(25-26-23(28)30)16-9-11-27(12-10-16)22(29)17-5-8-20(32-2)19(24)13-17/h3-8,13,16H,9-12,14H2,1-2H3,(H,26,30)
InChIKeyBHITUJWRQGBSAP-UHFFFAOYSA-N
XLogP2.80
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91810115) is 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is COc1ccc(Cn2c(C3CCN(C(=O)c4ccc(OC)c(F)c4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BHITUJWRQGBSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-31-18-6-3-15(4-7-18)14-28-21(25-26-23(28)30)16-9-11-27(12-10-16)22(29)17-5-8-20(32-2)19(24)13-17/h3-8,13,16H,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-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 440.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91810115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).