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

C21H18F4N4O2 — CID 137299343

IUPAC2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C21H18F4N4O2/c22-16-5-7-17(8-6-16)29-20(31)26-18(27-29)13-9-11-28(12-10-13)19(30)14-1-3-15(4-2-14)21(23,24)25/h1-8,13H,9-12H2,(H,26,27,31)
InChIKeyKWRBDVVHSBTPJB-UHFFFAOYSA-N
MW434.39 g/mol
LogP3.74
Rot. Bonds3

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

2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299343) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299343
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C21H18F4N4O2/c22-16-5-7-17(8-6-16)29-20(31)26-18(27-29)13-9-11-28(12-10-13)19(30)14-1-3-15(4-2-14)21(23,24)25/h1-8,13H,9-12H2,(H,26,27,31)
InChIKeyKWRBDVVHSBTPJB-UHFFFAOYSA-N
XLogP3.74
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299457
5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299319
2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299391
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 46688999
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299501
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 125000644
[4-(4-fluorophenyl)phenyl]-[4-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 58494521
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299467
2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299270
[4-(triazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121164835

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299343) is 2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=C(c1ccc(C(F)(F)F)cc1)N1CCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is KWRBDVVHSBTPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c22-16-5-7-17(8-6-16)29-20(31)26-18(27-29)13-9-11-28(12-10-13)19(30)14-1-3-15(4-2-14)21(23,24)25/h1-8,13H,9-12H2,(H,26,27,31).
What are the key properties of 2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 434.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).