[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

C24H21F9N2O4S — CID 42625550

IUPAC[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(O)C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H21F9N2O4S/c25-22(26,27)15-3-1-13(2-4-15)18-12-19(18)21(37)34-5-7-35(8-6-34)40(38,39)17-10-14(20(36)24(31,32)33)9-16(11-17)23(28,29)30/h1-4,9-11,18-20,36H,5-8,12H2/t18-,19+,20?/m0/s1
InChIKeyJFLFBSAQNKZEKC-ABZYKWASSA-N
MW604.49 g/mol
LogP4.96
Rot. Bonds5

About [4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 42625550) has the molecular formula C24H21F9N2O4S and a molecular weight of 604.49 g/mol. Its IUPAC name is [4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID42625550
Molecular FormulaC24H21F9N2O4S
Molecular Weight604.49 g/mol
Exact Mass604.11
IUPAC Name[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(O)C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H21F9N2O4S/c25-22(26,27)15-3-1-13(2-4-15)18-12-19(18)21(37)34-5-7-35(8-6-34)40(38,39)17-10-14(20(36)24(31,32)33)9-16(11-17)23(28,29)30/h1-4,9-11,18-20,36H,5-8,12H2/t18-,19+,20?/m0/s1
InChIKeyJFLFBSAQNKZEKC-ABZYKWASSA-N
XLogP4.96
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone with MolForge

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Related Compounds

(4-(3-hydroxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625465
(4-(3-(2-hydroxyethyl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625548
(4-(3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625549
(4-(3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625945
1-[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 53383799
2-Hydroxy-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 53383802
[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 24764913
[1-(4-methylphenyl)cyclopropyl]-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24764916
[1-(4-Methylphenyl)cyclopropyl]-[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 57642872
[3-Methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 57642875
2-[3-Methyl-5-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 57733088
2-[3-[4-[2-[3-Fluoro-4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 57733160

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 42625550) is [4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(O)C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is JFLFBSAQNKZEKC-ABZYKWASSA-N. The full InChI is InChI=1S/C24H21F9N2O4S/c25-22(26,27)15-3-1-13(2-4-15)18-12-19(18)21(37)34-5-7-35(8-6-34)40(38,39)17-10-14(20(36)24(31,32)33)9-16(11-17)23(28,29)30/h1-4,9-11,18-20,36H,5-8,12H2/t18-,19+,20?/m0/s1.
What are the key properties of [4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 604.49 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 42625550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).