(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

C96H96ClF28IO10 — CID 159031139

IUPAC(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
SMILESC.C.CCC.COC(=O)[C@@H]1CC[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]1CC[C@@H](C(=O)CCl)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1CC[C@@H](C(=O)CI)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1CC[C@@H](C(=O)O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20ClF7O2.C23H20F7IO2.C23H21F7O3.C22H19F7O3.C3H8.2CH4/c1-12(14-8-15(22(26,27)28)10-16(9-14)23(29,30)31)33-20-7-6-18(19(32)11-24)21(20)13-2-4-17(25)5-3-13;1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)33-20-7-6-18(19(32)11-31)21(20)13-2-4-17(24)5-3-13;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;1-11(13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)32-18-7-6-17(20(30)31)19(18)12-2-4-16(23)5-3-12;1-3-2;;/h2*2-5,8-10,12,18,20-21H,6-7,11H2,1H3;3-6,9-12,18-20H,7-8H2,1-2H3;2-5,8-11,17-19H,6-7H2,1H3,(H,30,31);3H2,1-2H3;2*1H4/t2*12-,18+,20+,21+;12-,18-,19+,20+;11-,17-,18+,19+;;;/m1111.../s1
InChIKeyJUXAMUFHACNJKT-OIBOSAHISA-N
MW2104.11 g/mol
LogP30.77
Rot. Bonds22

About (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

(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 (PubChem CID 159031139) has the molecular formula C96H96ClF28IO10 and a molecular weight of 2104.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159031139
Molecular FormulaC96H96ClF28IO10
Molecular Weight2104.11 g/mol
Exact Mass2102.53
IUPAC Name(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
SMILESC.C.CCC.COC(=O)[C@@H]1CC[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]1CC[C@@H](C(=O)CCl)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1CC[C@@H](C(=O)CI)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1CC[C@@H](C(=O)O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20ClF7O2.C23H20F7IO2.C23H21F7O3.C22H19F7O3.C3H8.2CH4/c1-12(14-8-15(22(26,27)28)10-16(9-14)23(29,30)31)33-20-7-6-18(19(32)11-24)21(20)13-2-4-17(25)5-3-13;1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)33-20-7-6-18(19(32)11-31)21(20)13-2-4-17(24)5-3-13;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;1-11(13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)32-18-7-6-17(20(30)31)19(18)12-2-4-16(23)5-3-12;1-3-2;;/h2*2-5,8-10,12,18,20-21H,6-7,11H2,1H3;3-6,9-12,18-20H,7-8H2,1-2H3;2-5,8-11,17-19H,6-7H2,1H3,(H,30,31);3H2,1-2H3;2*1H4/t2*12-,18+,20+,21+;12-,18-,19+,20+;11-,17-,18+,19+;;;/m1111.../s1
InChIKeyJUXAMUFHACNJKT-OIBOSAHISA-N
XLogP30.77
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002104.11
LogP ≤ 530.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

[(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
benzyl 7-[(1R,2S,3R)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 161404060

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.CCC.COC(=O)[C@@H]1CC[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]1CC[C@@H](C(=O)CCl)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1CC[C@@H](C(=O)CI)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1CC[C@@H](C(=O)O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is JUXAMUFHACNJKT-OIBOSAHISA-N. The full InChI is InChI=1S/C23H20ClF7O2.C23H20F7IO2.C23H21F7O3.C22H19F7O3.C3H8.2CH4/c1-12(14-8-15(22(26,27)28)10-16(9-14)23(29,30)31)33-20-7-6-18(19(32)11-24)21(20)13-2-4-17(25)5-3-13;1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)33-20-7-6-18(19(32)11-31)21(20)13-2-4-17(24)5-3-13;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;1-11(13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)32-18-7-6-17(20(30)31)19(18)12-2-4-16(23)5-3-12;1-3-2;;/h2*2-5,8-10,12,18,20-21H,6-7,11H2,1H3;3-6,9-12,18-20H,7-8H2,1-2H3;2-5,8-11,17-19H,6-7H2,1H3,(H,30,31);3H2,1-2H3;2*1H4/t2*12-,18+,20+,21+;12-,18-,19+,20+;11-,17-,18+,19+;;;/m1111.../s1.
What are the key properties of (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?
(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 has a molecular weight of 2104.11 g/mol, XLogP of 30.77, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159031139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).