(4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one

C23H23F6NO3S2 — CID 45256088

IUPAC(4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
SMILESCSc1cc(C(F)(F)F)ccc1N1CC[C@@H](C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C23H23F6NO3S2/c1-21(2,35(32,33)17-6-4-5-15(11-17)22(24,25)26)14-9-10-30(20(31)13-14)18-8-7-16(23(27,28)29)12-19(18)34-3/h4-8,11-12,14H,9-10,13H2,1-3H3/t14-/m1/s1
InChIKeyZCOYAOIUOJKFGI-CQSZACIVSA-N
MW539.56 g/mol
LogP6.44
Rot. Bonds5

About (4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one

(4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one (PubChem CID 45256088) has the molecular formula C23H23F6NO3S2 and a molecular weight of 539.56 g/mol. Its IUPAC name is (4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
PubChem CID45256088
Molecular FormulaC23H23F6NO3S2
Molecular Weight539.56 g/mol
Exact Mass539.10
IUPAC Name(4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
SMILESCSc1cc(C(F)(F)F)ccc1N1CC[C@@H](C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C23H23F6NO3S2/c1-21(2,35(32,33)17-6-4-5-15(11-17)22(24,25)26)14-9-10-30(20(31)13-14)18-8-7-16(23(27,28)29)12-19(18)34-3/h4-8,11-12,14H,9-10,13H2,1-3H3/t14-/m1/s1
InChIKeyZCOYAOIUOJKFGI-CQSZACIVSA-N
XLogP6.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one 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

(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348266
(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 87350951
methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-2-one
CID 161024877
(4S)-1-(2-cyclopropylpyrimidin-5-yl)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348268
1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 58348202
(4S)-1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 58348241
(4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
CID 45254111
methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 159745995
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
[4-cyclopropyloxy-2,6-bis(methylsulfanyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447433
2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid
CID 67134141
1-[6-(trifluoromethyl)-2,5-dihydropyridin-3-yl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 91586062

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
The IUPAC name of (4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one (CID 45256088) is (4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one.
What is the SMILES notation for (4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
The canonical SMILES for (4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one is CSc1cc(C(F)(F)F)ccc1N1CC[C@@H](C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1=O.
What is the InChIKey of (4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
The InChIKey is ZCOYAOIUOJKFGI-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23F6NO3S2/c1-21(2,35(32,33)17-6-4-5-15(11-17)22(24,25)26)14-9-10-30(20(31)13-14)18-8-7-16(23(27,28)29)12-19(18)34-3/h4-8,11-12,14H,9-10,13H2,1-3H3/t14-/m1/s1.
What are the key properties of (4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one?
(4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one has a molecular weight of 539.56 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one is sourced from PubChem (CID 45256088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).