(1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid

C28H29F7O5 — CID 87532969

IUPAC(1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid
SMILESCC[C@]1(C(=O)O)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)[C@]1(CC)C(=O)O
InChIInChI=1S/C28H29F7O5/c1-4-25(23(36)37)11-10-21(22(26(25,5-2)24(38)39)16-6-8-20(29)9-7-16)40-15(3)17-12-18(27(30,31)32)14-19(13-17)28(33,34)35/h6-9,12-15,21-22H,4-5,10-11H2,1-3H3,(H,36,37)(H,38,39)/t15-,21+,22+,25-,26-/m1/s1
InChIKeyQYMYBSNCAPRJSF-FBTWIZLCSA-N
MW578.52 g/mol
LogP7.85
Rot. Bonds8

About (1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid

(1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 87532969) has the molecular formula C28H29F7O5 and a molecular weight of 578.52 g/mol. Its IUPAC name is (1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID87532969
Molecular FormulaC28H29F7O5
Molecular Weight578.52 g/mol
Exact Mass578.19
IUPAC Name(1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid
SMILESCC[C@]1(C(=O)O)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)[C@]1(CC)C(=O)O
InChIInChI=1S/C28H29F7O5/c1-4-25(23(36)37)11-10-21(22(26(25,5-2)24(38)39)16-6-8-20(29)9-7-16)40-15(3)17-12-18(27(30,31)32)14-19(13-17)28(33,34)35/h6-9,12-15,21-22H,4-5,10-11H2,1-3H3,(H,36,37)(H,38,39)/t15-,21+,22+,25-,26-/m1/s1
InChIKeyQYMYBSNCAPRJSF-FBTWIZLCSA-N
XLogP7.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid 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
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383
methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate
CID 18404451
ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate
CID 86628112
[(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
CID 42639485
(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid
CID 87673967
(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methylpyrrolidine-1-carboxamide
CID 11431525
(7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
CID 11858034
1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid
CID 10207757
(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
(5R)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-methylpyrrolidin-2-one
CID 11649261

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid (CID 87532969) is (1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid is CC[C@]1(C(=O)O)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)[C@]1(CC)C(=O)O.
What is the InChIKey of (1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is QYMYBSNCAPRJSF-FBTWIZLCSA-N. The full InChI is InChI=1S/C28H29F7O5/c1-4-25(23(36)37)11-10-21(22(26(25,5-2)24(38)39)16-6-8-20(29)9-7-16)40-15(3)17-12-18(27(30,31)32)14-19(13-17)28(33,34)35/h6-9,12-15,21-22H,4-5,10-11H2,1-3H3,(H,36,37)(H,38,39)/t15-,21+,22+,25-,26-/m1/s1.
What are the key properties of (1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid?
(1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 578.52 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 87532969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).