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

C18H23F3N2O4S — CID 24764911

IUPACcyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)C2CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C18H23F3N2O4S/c1-12-11-22(16(24)13-3-4-13)9-10-23(12)28(26,27)15-7-5-14(6-8-15)17(2,25)18(19,20)21/h5-8,12-13,25H,3-4,9-11H2,1-2H3/t12-,17?/m0/s1
InChIKeyCXXKIIRIFJEDJK-WHUIICBVSA-N
MW420.45 g/mol
LogP2.09
Rot. Bonds4

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

cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 24764911) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID24764911
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Namecyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)C2CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C18H23F3N2O4S/c1-12-11-22(16(24)13-3-4-13)9-10-23(12)28(26,27)15-7-5-14(6-8-15)17(2,25)18(19,20)21/h5-8,12-13,25H,3-4,9-11H2,1-2H3/t12-,17?/m0/s1
InChIKeyCXXKIIRIFJEDJK-WHUIICBVSA-N
XLogP2.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1,1,1-trifluoro-2-(4-((S)-2-methylpiperidin-1-ylsulfonyl)phenyl)propan-2-ol
CID 11609989
1-(((R)-3-methyl-4-(4-((R)-1,1,1-trifluoro-2-hydroxypropan-2-yl)phenylsulfonyl)piperazin-1-yl)methyl)cyclopropanecarboxamide
CID 44564565
(4-(3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625945
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
1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
CID 11167176
1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 11213095
1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide
CID 11443751
2-[4-(2-Ethylpiperidin-1-yl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
CID 11494325

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 24764911) is cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)C2CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is CXXKIIRIFJEDJK-WHUIICBVSA-N. The full InChI is InChI=1S/C18H23F3N2O4S/c1-12-11-22(16(24)13-3-4-13)9-10-23(12)28(26,27)15-7-5-14(6-8-15)17(2,25)18(19,20)21/h5-8,12-13,25H,3-4,9-11H2,1-2H3/t12-,17?/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone?
cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 420.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 24764911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).