[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone

C24H27F3N2O4S — CID 24764913

IUPAC[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESC[C@@H]1CN(C(=O)C2(c3ccccc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C24H27F3N2O4S/c1-17-16-28(21(30)23(12-13-23)19-6-4-3-5-7-19)14-15-29(17)34(32,33)20-10-8-18(9-11-20)22(2,31)24(25,26)27/h3-11,17,31H,12-16H2,1-2H3/t17-,22?/m1/s1
InChIKeyUXLLARHOKGBWPG-PLEWWHCXSA-N
MW496.55 g/mol
LogP3.41
Rot. Bonds5

About [(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone

[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 24764913) has the molecular formula C24H27F3N2O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is [(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
PubChem CID24764913
Molecular FormulaC24H27F3N2O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC Name[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESC[C@@H]1CN(C(=O)C2(c3ccccc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C24H27F3N2O4S/c1-17-16-28(21(30)23(12-13-23)19-6-4-3-5-7-19)14-15-29(17)34(32,33)20-10-8-18(9-11-20)22(2,31)24(25,26)27/h3-11,17,31H,12-16H2,1-2H3/t17-,22?/m1/s1
InChIKeyUXLLARHOKGBWPG-PLEWWHCXSA-N
XLogP3.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide
CID 24856362
1-(((3R)-3-methyl-4-(4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenylsulfonyl)piperazin-1-yl)methyl)cyclopropanecarboxamide
CID 11442292
1-(((3R)-3-methyl-4-(4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenylsulfonyl)piperazin-1-yl)methyl)cyclobutanecarboxamide
CID 11155482
1-(((R)-3-methyl-4-(4-((R)-1,1,1-trifluoro-2-hydroxypropan-2-yl)phenylsulfonyl)piperazin-1-yl)methyl)cyclopropanecarboxamide
CID 44564565
4-(1-(((3R)-3-methyl-4-(4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenylsulfonyl)piperazin-1-yl)methyl)cyclopropyl)benzamide
CID 11478011
(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
2-Hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 53383798
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
1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl-(5,6-14C2)1,4-diazinan-1-yl]methyl]cyclopropane-1-carboxamide
CID 118721946
(3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide
CID 134955320

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone (CID 24764913) is [(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone is C[C@@H]1CN(C(=O)C2(c3ccccc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of [(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is UXLLARHOKGBWPG-PLEWWHCXSA-N. The full InChI is InChI=1S/C24H27F3N2O4S/c1-17-16-28(21(30)23(12-13-23)19-6-4-3-5-7-19)14-15-29(17)34(32,33)20-10-8-18(9-11-20)22(2,31)24(25,26)27/h3-11,17,31H,12-16H2,1-2H3/t17-,22?/m1/s1.
What are the key properties of [(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone?
[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 496.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 24764913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).