ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate

C26H27F7O4 — CID 86628112

IUPACethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CO)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H27F7O4/c1-3-36-24(35)23-16(13-34)6-9-21(22(23)15-4-7-20(27)8-5-15)37-14(2)17-10-18(25(28,29)30)12-19(11-17)26(31,32)33/h4-5,7-8,10-12,14,16,21-23,34H,3,6,9,13H2,1-2H3/t14-,16-,21+,22-,23-/m1/s1
InChIKeyJJSBDOKPIOQGNY-UDEOYYGDSA-N
MW536.48 g/mol
LogP6.67
Rot. Bonds7

About ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate

ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 86628112) has the molecular formula C26H27F7O4 and a molecular weight of 536.48 g/mol. Its IUPAC name is ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID86628112
Molecular FormulaC26H27F7O4
Molecular Weight536.48 g/mol
Exact Mass536.18
IUPAC Nameethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CO)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H27F7O4/c1-3-36-24(35)23-16(13-34)6-9-21(22(23)15-4-7-20(27)8-5-15)37-14(2)17-10-18(25(28,29)30)12-19(11-17)26(31,32)33/h4-5,7-8,10-12,14,16,21-23,34H,3,6,9,13H2,1-2H3/t14-,16-,21+,22-,23-/m1/s1
InChIKeyJJSBDOKPIOQGNY-UDEOYYGDSA-N
XLogP6.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10226723
1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone
CID 89146080
3-[[(1S,2R,3R,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexyl]methylimino]cyclopentan-1-one
CID 91219366
[(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
CID 42639485
1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine
CID 22885687
methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate
CID 18404451
1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid
CID 10207757
1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 18922421
(2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 22885662
2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol
CID 11713337
[(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol
CID 86627829
(3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one
CID 91610817

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate (CID 86628112) is ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](CO)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is JJSBDOKPIOQGNY-UDEOYYGDSA-N. The full InChI is InChI=1S/C26H27F7O4/c1-3-36-24(35)23-16(13-34)6-9-21(22(23)15-4-7-20(27)8-5-15)37-14(2)17-10-18(25(28,29)30)12-19(11-17)26(31,32)33/h4-5,7-8,10-12,14,16,21-23,34H,3,6,9,13H2,1-2H3/t14-,16-,21+,22-,23-/m1/s1.
What are the key properties of ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate?
ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 536.48 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 86628112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).