trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one

C25H29F5O4SSi — CID 59676665

IUPACtrans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one
SMILESC[Si](C)(C)CCOC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C25H29F5O4SSi/c1-36(2,3)13-12-34-16-17-15-24(11-10-23(17)31,21-14-19(26)6-9-22(21)27)35(32,33)20-7-4-18(5-8-20)25(28,29)30/h4-9,14,17H,10-13,15-16H2,1-3H3/t17-,24+/m0/s1
InChIKeyPVGVPLSYTKICQG-BXKMTCNYSA-N
MW548.65 g/mol
LogP6.38
Rot. Bonds8

About trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one

trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one (PubChem CID 59676665) has the molecular formula C25H29F5O4SSi and a molecular weight of 548.65 g/mol. Its IUPAC name is trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one
PubChem CID59676665
Molecular FormulaC25H29F5O4SSi
Molecular Weight548.65 g/mol
Exact Mass548.15
IUPAC Nametrans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one
SMILESC[Si](C)(C)CCOC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C25H29F5O4SSi/c1-36(2,3)13-12-34-16-17-15-24(11-10-23(17)31,21-14-19(26)6-9-22(21)27)35(32,33)20-7-4-18(5-8-20)25(28,29)30/h4-9,14,17H,10-13,15-16H2,1-3H3/t17-,24+/m0/s1
InChIKeyPVGVPLSYTKICQG-BXKMTCNYSA-N
XLogP6.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one?
The IUPAC name of trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one (CID 59676665) is trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one?
The canonical SMILES for trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one is C[Si](C)(C)CCOC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1=O.
What is the InChIKey of trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one?
The InChIKey is PVGVPLSYTKICQG-BXKMTCNYSA-N. The full InChI is InChI=1S/C25H29F5O4SSi/c1-36(2,3)13-12-34-16-17-15-24(11-10-23(17)31,21-14-19(26)6-9-22(21)27)35(32,33)20-7-4-18(5-8-20)25(28,29)30/h4-9,14,17H,10-13,15-16H2,1-3H3/t17-,24+/m0/s1.
What are the key properties of trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one?
trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one has a molecular weight of 548.65 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 59676665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).