[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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

C74H64F22O8 — CID 159554663

IUPAC[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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
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.C[C@@H](O[C@H]1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H27F9O2.C23H21F7O3.C17H16F6O3/c1-19(21-16-24(33(38,39)40)18-25(17-21)34(41,42)43)45-30-15-14-29(31(30)20-2-8-26(35)9-3-20)32(44,22-4-10-27(36)11-5-22)23-6-12-28(37)13-7-23;1-12(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/h2-13,16-19,29-31,44H,14-15H2,1H3;3-6,9-12,18-20H,7-8H2,1-2H3;5-9,14H,3-4H2,1-2H3/t19-,29?,30+,31+;12-,18?,19+,20+;9-,14+/m111/s1
InChIKeyMFVJEHPIZSYYCP-ASTXFYSPSA-N
MW1499.27 g/mol
LogP21.46
Rot. Bonds16

About [(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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

[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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 159554663) has the molecular formula C74H64F22O8 and a molecular weight of 1499.27 g/mol. Its IUPAC name is [(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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 Name[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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 CID159554663
Molecular FormulaC74H64F22O8
Molecular Weight1499.27 g/mol
Exact Mass1498.42
IUPAC Name[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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
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.C[C@@H](O[C@H]1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H27F9O2.C23H21F7O3.C17H16F6O3/c1-19(21-16-24(33(38,39)40)18-25(17-21)34(41,42)43)45-30-15-14-29(31(30)20-2-8-26(35)9-3-20)32(44,22-4-10-27(36)11-5-22)23-6-12-28(37)13-7-23;1-12(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/h2-13,16-19,29-31,44H,14-15H2,1H3;3-6,9-12,18-20H,7-8H2,1-2H3;5-9,14H,3-4H2,1-2H3/t19-,29?,30+,31+;12-,18?,19+,20+;9-,14+/m111/s1
InChIKeyMFVJEHPIZSYYCP-ASTXFYSPSA-N
XLogP21.46
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001499.27
LogP ≤ 521.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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

(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol;cis-(1R,2R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid;methyl 3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carboxylate;methyl (3S)-3-hydroxycyclopentene-1-carboxylate
CID 157676085
(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid;1-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-chloroethanone;1-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone;methane;methyl (1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate;propane
CID 159031139
benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane
CID 159462787
9-Hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylic acid;methyl 9-hydroxy-4-methyl-9-(trifluoromethyl)fluorene-2-carboxylate
CID 159589500
benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid
CID 159777641
benzyl 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxononyl)-3-hydroxy-5-oxocyclopentyl]heptanoate;bis(benzyl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate);7-[(1R,2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid;methane
CID 160441976
Naphthalen-1-ylmethyl 5-(2,2-difluoropropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate
CID 160614366
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-ol;3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-one;methyl 2-phenylacetate;methyl 1-phenylcyclopent-3-ene-1-carboxylate;methyl 2-phenyl-2-prop-2-enylpent-4-enoate;(1-phenylcyclopent-3-en-1-yl)methanol;1-[(1-phenylcyclopent-3-en-1-yl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 160637006
benzyl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(benzyl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoic acid;methane
CID 160751093
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
1-[3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopenten-1-yl]ethanone;1-[(1R,2R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]ethanone;1-[(2R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]ethanone
CID 161800273
Benzyl 2-methylprop-2-enoate;3-methylidene-5-naphthalen-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one;(1-phenylcyclohexyl) 2-methylprop-2-enoate;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 161991173

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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 [(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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 159554663) is [(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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 [(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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 [(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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.C[C@@H](O[C@H]1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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 MFVJEHPIZSYYCP-ASTXFYSPSA-N. The full InChI is InChI=1S/C34H27F9O2.C23H21F7O3.C17H16F6O3/c1-19(21-16-24(33(38,39)40)18-25(17-21)34(41,42)43)45-30-15-14-29(31(30)20-2-8-26(35)9-3-20)32(44,22-4-10-27(36)11-5-22)23-6-12-28(37)13-7-23;1-12(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/h2-13,16-19,29-31,44H,14-15H2,1H3;3-6,9-12,18-20H,7-8H2,1-2H3;5-9,14H,3-4H2,1-2H3/t19-,29?,30+,31+;12-,18?,19+,20+;9-,14+/m111/s1.
What are the key properties of [(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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?
[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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 1499.27 g/mol, XLogP of 21.46, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-bis(4-fluorophenyl)methanol;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 159554663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).