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

C23H21F7O3 — CID 22885712

IUPACmethyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=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
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/t12-,18+,19+,20-/m1/s1
InChIKeyPDMCXDJSVZAMRI-PYSHFNSBSA-N
MW478.40 g/mol
LogP6.68
Rot. Bonds5

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

methyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 22885712) has the molecular formula C23H21F7O3 and a molecular weight of 478.40 g/mol. Its IUPAC name is methyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID22885712
Molecular FormulaC23H21F7O3
Molecular Weight478.40 g/mol
Exact Mass478.14
IUPAC Namemethyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=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
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/t12-,18+,19+,20-/m1/s1
InChIKeyPDMCXDJSVZAMRI-PYSHFNSBSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 22885712) is methyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is 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.
What is the InChIKey of methyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is PDMCXDJSVZAMRI-PYSHFNSBSA-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/t12-,18+,19+,20-/m1/s1.
What are the key properties of methyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
methyl (1S,2S,3S)-3-[(1R)-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 (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 22885712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).