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

C22H23FN4O3 — CID 91809969

IUPAC3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)c4ccc(F)cc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C22H23FN4O3/c1-30-19-8-2-15(3-9-19)14-27-20(24-25-22(27)29)16-10-12-26(13-11-16)21(28)17-4-6-18(23)7-5-17/h2-9,16H,10-14H2,1H3,(H,25,29)
InChIKeyHWDHZAVLYPQKEB-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.79
Rot. Bonds5

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

3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91809969) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91809969
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)c4ccc(F)cc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C22H23FN4O3/c1-30-19-8-2-15(3-9-19)14-27-20(24-25-22(27)29)16-10-12-26(13-11-16)21(28)17-4-6-18(23)7-5-17/h2-9,16H,10-14H2,1H3,(H,25,29)
InChIKeyHWDHZAVLYPQKEB-UHFFFAOYSA-N
XLogP2.79
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91809969) is 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is COc1ccc(Cn2c(C3CCN(C(=O)c4ccc(F)cc4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HWDHZAVLYPQKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-30-19-8-2-15(3-9-19)14-27-20(24-25-22(27)29)16-10-12-26(13-11-16)21(28)17-4-6-18(23)7-5-17/h2-9,16H,10-14H2,1H3,(H,25,29).
What are the key properties of 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 410.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).