methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate

C40H37F13O6 — CID 161018457

IUPACmethyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.COC(=O)C1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H21F7O3.C17H16F6O3/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;1-9(26-14-4-3-10(7-14)15(24)25-2)11-5-12(16(18,19)20)8-13(6-11)17(21,22)23/h3-6,9-12,18-20H,7-8H2,1-2H3;5-9,14H,3-4H2,1-2H3/t12-,18?,19+,20+;9-,14+/m11/s1
InChIKeyTYARBFAIVDVVCW-QDKHDUQHSA-N
MW860.70 g/mol
LogP11.74
Rot. Bonds9

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

methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 161018457) has the molecular formula C40H37F13O6 and a molecular weight of 860.70 g/mol. Its IUPAC name is methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID161018457
Molecular FormulaC40H37F13O6
Molecular Weight860.70 g/mol
Exact Mass860.24
IUPAC Namemethyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.COC(=O)C1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H21F7O3.C17H16F6O3/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;1-9(26-14-4-3-10(7-14)15(24)25-2)11-5-12(16(18,19)20)8-13(6-11)17(21,22)23/h3-6,9-12,18-20H,7-8H2,1-2H3;5-9,14H,3-4H2,1-2H3/t12-,18?,19+,20+;9-,14+/m11/s1
InChIKeyTYARBFAIVDVVCW-QDKHDUQHSA-N
XLogP11.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.70
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate with MolForge

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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
[(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
Bcxqqfkzwqejbn-mlxzhqqbsa-
CID 23241273
Bcxqqfkzwqejbn-yqgfdelnsa-
CID 23241274
Nsxprdtzblaxfz-ifyvbclzsa-
CID 23241285
Nsxprdtzblaxfz-rludeeabsa-
CID 23241286
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10138779
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
Methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 18404440
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 (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 161018457) is methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is COC(=O)C1=C[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.COC(=O)C1CC[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 methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is TYARBFAIVDVVCW-QDKHDUQHSA-N. The full InChI is InChI=1S/C23H21F7O3.C17H16F6O3/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;1-9(26-14-4-3-10(7-14)15(24)25-2)11-5-12(16(18,19)20)8-13(6-11)17(21,22)23/h3-6,9-12,18-20H,7-8H2,1-2H3;5-9,14H,3-4H2,1-2H3/t12-,18?,19+,20+;9-,14+/m11/s1.
What are the key properties of methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 860.70 g/mol, XLogP of 11.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;trans-methyl (2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 161018457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).