3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one

C24H21F6N5O4S — CID 135922725

IUPAC3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3n[nH]c(=O)[nH]3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H21F6N5O4S/c25-23(26,27)15-3-1-13(2-4-15)18-12-19(18)21(36)34-5-7-35(8-6-34)40(38,39)17-10-14(20-31-22(37)33-32-20)9-16(11-17)24(28,29)30/h1-4,9-11,18-19H,5-8,12H2,(H2,31,32,33,37)/t18-,19+/m0/s1
InChIKeyXWJPOGCJDVNBSA-RBUKOAKNSA-N
MW589.52 g/mol
LogP3.44
Rot. Bonds5

About 3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135922725) has the molecular formula C24H21F6N5O4S and a molecular weight of 589.52 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135922725
Molecular FormulaC24H21F6N5O4S
Molecular Weight589.52 g/mol
Exact Mass589.12
IUPAC Name3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3n[nH]c(=O)[nH]3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H21F6N5O4S/c25-23(26,27)15-3-1-13(2-4-15)18-12-19(18)21(36)34-5-7-35(8-6-34)40(38,39)17-10-14(20-31-22(37)33-32-20)9-16(11-17)24(28,29)30/h1-4,9-11,18-19H,5-8,12H2,(H2,31,32,33,37)/t18-,19+/m0/s1
InChIKeyXWJPOGCJDVNBSA-RBUKOAKNSA-N
XLogP3.44
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

[4-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 42626024
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088
(2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid
CID 42625866
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130454988
[4-(oxan-4-yl)piperazin-1-yl]-[(2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 137436694
[4-[3-cyclopropyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42625862
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 55344290
2-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyrrolidine-1-sulfonamide
CID 137157769
[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124698676
[(3S)-3-aminopyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124702790
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135922725) is 3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one is O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3n[nH]c(=O)[nH]3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is XWJPOGCJDVNBSA-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H21F6N5O4S/c25-23(26,27)15-3-1-13(2-4-15)18-12-19(18)21(36)34-5-7-35(8-6-34)40(38,39)17-10-14(20-31-22(37)33-32-20)9-16(11-17)24(28,29)30/h1-4,9-11,18-19H,5-8,12H2,(H2,31,32,33,37)/t18-,19+/m0/s1.
What are the key properties of 3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 589.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135922725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).