methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate

C23H21F7O3 — CID 18404440

IUPACmethyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
InChIInChI=1S/C23H21F7O3/c1-12(14-9-15(22(25,26)27)11-16(10-14)23(28,29)30)33-19-8-7-18(21(31)32-2)20(19)13-3-5-17(24)6-4-13/h3-6,9-12,18-20H,7-8H2,1-2H3
InChIKeyPDMCXDJSVZAMRI-UHFFFAOYSA-N
MW478.40 g/mol
LogP6.68
Rot. Bonds5

About methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate

methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 18404440) has the molecular formula C23H21F7O3 and a molecular weight of 478.40 g/mol. Its IUPAC name is methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID18404440
Molecular FormulaC23H21F7O3
Molecular Weight478.40 g/mol
Exact Mass478.14
IUPAC Namemethyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
InChIInChI=1S/C23H21F7O3/c1-12(14-9-15(22(25,26)27)11-16(10-14)23(28,29)30)33-19-8-7-18(21(31)32-2)20(19)13-3-5-17(24)6-4-13/h3-6,9-12,18-20H,7-8H2,1-2H3
InChIKeyPDMCXDJSVZAMRI-UHFFFAOYSA-N
XLogP6.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(+/-)-trans-3-(3,5-Bis(trifluoromethyl)benzyloxy)-2-phenylcyclopentanecarboxylic acid
CID 44415423
methyl (1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 16087721
ethyl (1R,5S)-6-fluoro-3-phenylmethoxybicyclo[3.1.0]hexane-6-carboxylate
CID 11196702
[(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139145857
[(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxo-6-phenylhexyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 164675602
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10138779
(5R,6S,7S)-6-(4-fluorophenyl)-3-(2,5-bis-(trifluoromethyl)phenyl)-1-oxaspiro[4.4]non-3-ene-7-carboxylic acid methyl ester
CID 15403245
(3S,5R,6S,7S)-6-(4-Fluorophenyl)-3-(2,5-bis-(trifluoromethyl)phenyl)-1-oxaspiro[4.4]nonane-7-carboxylic acid methyl ester
CID 15403246
methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
CID 15403254
methyl (1R,2R,3S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 16087717
2alpha-(4-Fluorophenyl)-3beta-[[(R)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl]oxy]cyclopentane-1beta-methanol
CID 16087723
3-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carbaldehyde
CID 18404444

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 18404440) is methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is COC(=O)C1CCC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1.
What is the InChIKey of methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is PDMCXDJSVZAMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F7O3/c1-12(14-9-15(22(25,26)27)11-16(10-14)23(28,29)30)33-19-8-7-18(21(31)32-2)20(19)13-3-5-17(24)6-4-13/h3-6,9-12,18-20H,7-8H2,1-2H3.
What are the key properties of methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 478.40 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 18404440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).