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

C22H23FN4O3 — CID 91809967

IUPAC3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)cc1F
InChIInChI=1S/C22H23FN4O3/c1-14-3-6-17(7-4-14)27-20(24-25-22(27)29)15-9-11-26(12-10-15)21(28)16-5-8-19(30-2)18(23)13-16/h3-8,13,15H,9-12H2,1-2H3,(H,25,29)
InChIKeyWWWMQDVCXAYGCV-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.04
Rot. Bonds4

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

3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 91809967) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID91809967
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)cc1F
InChIInChI=1S/C22H23FN4O3/c1-14-3-6-17(7-4-14)27-20(24-25-22(27)29)15-9-11-26(12-10-15)21(28)16-5-8-19(30-2)18(23)13-16/h3-8,13,15H,9-12H2,1-2H3,(H,25,29)
InChIKeyWWWMQDVCXAYGCV-UHFFFAOYSA-N
XLogP3.04
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91890697
4-(4-methylphenyl)-3-[1-(quinoline-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890702
(3-fluoro-4-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501438
1-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110804234
(3-fluoro-4-methoxyphenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
CID 162748750
3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91890655
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-fluoro-4-methoxyphenyl)-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 129416784
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
[4-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63597078
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124892538

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 91809967) is 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-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)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is COc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccc(C)cc3)CC2)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is WWWMQDVCXAYGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-14-3-6-17(7-4-14)27-20(24-25-22(27)29)15-9-11-26(12-10-15)21(28)16-5-8-19(30-2)18(23)13-16/h3-8,13,15H,9-12H2,1-2H3,(H,25,29).
What are the key properties of 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 410.45 g/mol, XLogP of 3.04, 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-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).