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

C21H21FN4O3 — CID 137299391

IUPAC2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1cccc(C(=O)N2CCC(c3nn(-c4ccc(F)cc4)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C21H21FN4O3/c1-29-18-4-2-3-15(13-18)20(27)25-11-9-14(10-12-25)19-23-21(28)26(24-19)17-7-5-16(22)6-8-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,28)
InChIKeySFEYWESTRBEAFO-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.73
Rot. Bonds4

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

2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299391) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299391
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1cccc(C(=O)N2CCC(c3nn(-c4ccc(F)cc4)c(=O)[nH]3)CC2)c1
InChIInChI=1S/C21H21FN4O3/c1-29-18-4-2-3-15(13-18)20(27)25-11-9-14(10-12-25)19-23-21(28)26(24-19)17-7-5-16(22)6-8-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,28)
InChIKeySFEYWESTRBEAFO-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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Related Compounds

2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299343
2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299270
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299467
[4-(4-fluoroanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 3488973
(3-fluorophenyl)-[4-(5-methoxy-1H-indol-2-yl)piperidin-1-yl]methanone
CID 113088227
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299501
(3-methoxyphenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82244663
[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 22585279
[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 121069339
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
N-[(4-fluorophenyl)methyl]-2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 42852023

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299391) is 2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is COc1cccc(C(=O)N2CCC(c3nn(-c4ccc(F)cc4)c(=O)[nH]3)CC2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is SFEYWESTRBEAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-29-18-4-2-3-15(13-18)20(27)25-11-9-14(10-12-25)19-23-21(28)26(24-19)17-7-5-16(22)6-8-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,28).
What are the key properties of 2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-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 2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).