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

C24H22F8N2O4S — CID 42625549

IUPAC[4-[3-(1,1-difluoro-2-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(F)(F)F)cc(C(F)(F)CO)c2)CC1
InChIInChI=1S/C24H22F8N2O4S/c25-22(26,13-35)16-9-17(24(30,31)32)11-18(10-16)39(37,38)34-7-5-33(6-8-34)21(36)20-12-19(20)14-1-3-15(4-2-14)23(27,28)29/h1-4,9-11,19-20,35H,5-8,12-13H2/t19-,20+/m0/s1
InChIKeySTLODSLSZTWODE-VQTJNVASSA-N
MW586.50 g/mol
LogP4.44
Rot. Bonds6

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

[4-[3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 42625549) has the molecular formula C24H22F8N2O4S and a molecular weight of 586.50 g/mol. Its IUPAC name is [4-[3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID42625549
Molecular FormulaC24H22F8N2O4S
Molecular Weight586.50 g/mol
Exact Mass586.12
IUPAC Name[4-[3-(1,1-difluoro-2-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(F)(F)F)cc(C(F)(F)CO)c2)CC1
InChIInChI=1S/C24H22F8N2O4S/c25-22(26,13-35)16-9-17(24(30,31)32)11-18(10-16)39(37,38)34-7-5-33(6-8-34)21(36)20-12-19(20)14-1-3-15(4-2-14)23(27,28)29/h1-4,9-11,19-20,35H,5-8,12-13H2/t19-,20+/m0/s1
InChIKeySTLODSLSZTWODE-VQTJNVASSA-N
XLogP4.44
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(3-Cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 24744027
1-(4-(3,5-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 42625791
(4-(3-cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625464
(4-(3-(2-hydroxyethyl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625548
(4-(3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625550
(4-(3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625945
1-[4-[3,5-Bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 24944639
1-(4-Trifluoromethylphenylacetyl)-4-(3-ethenyl-5-trifluoromethylphenylsulfonyl)piperazine
CID 24945234
2-[3-[4-[2-[4-(Trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 57733063
2-[3-[(2S)-2,6-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 57733070
2-[3-[4-[2-[3-Fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 57733081
2-[3-Methyl-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 57733082

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 42625549) is [4-[3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[3-(1,1-difluoro-2-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(F)(F)F)cc(C(F)(F)CO)c2)CC1.
What is the InChIKey of [4-[3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is STLODSLSZTWODE-VQTJNVASSA-N. The full InChI is InChI=1S/C24H22F8N2O4S/c25-22(26,13-35)16-9-17(24(30,31)32)11-18(10-16)39(37,38)34-7-5-33(6-8-34)21(36)20-12-19(20)14-1-3-15(4-2-14)23(27,28)29/h1-4,9-11,19-20,35H,5-8,12-13H2/t19-,20+/m0/s1.
What are the key properties of [4-[3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 586.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 42625549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).