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

C26H25F7O4 — CID 18445934

IUPACmethyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=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/C26H25F7O4/c1-14(16-11-17(25(28,29)30)13-18(12-16)26(31,32)33)37-22-9-7-20(21(34)8-10-23(35)36-2)24(22)15-3-5-19(27)6-4-15/h3-6,11-14,20,22,24H,7-10H2,1-2H3/t14-,20+,22+,24+/m1/s1
InChIKeyXMODWVGGWLIXEV-MXAXCIOXSA-N
MW534.47 g/mol
LogP7.03
Rot. Bonds8

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

methyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate (PubChem CID 18445934) has the molecular formula C26H25F7O4 and a molecular weight of 534.47 g/mol. Its IUPAC name is methyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate
PubChem CID18445934
Molecular FormulaC26H25F7O4
Molecular Weight534.47 g/mol
Exact Mass534.16
IUPAC Namemethyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=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/C26H25F7O4/c1-14(16-11-17(25(28,29)30)13-18(12-16)26(31,32)33)37-22-9-7-20(21(34)8-10-23(35)36-2)24(22)15-3-5-19(27)6-4-15/h3-6,11-14,20,22,24H,7-10H2,1-2H3/t14-,20+,22+,24+/m1/s1
InChIKeyXMODWVGGWLIXEV-MXAXCIOXSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate (CID 18445934) is methyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate is COC(=O)CCC(=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 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate?
The InChIKey is XMODWVGGWLIXEV-MXAXCIOXSA-N. The full InChI is InChI=1S/C26H25F7O4/c1-14(16-11-17(25(28,29)30)13-18(12-16)26(31,32)33)37-22-9-7-20(21(34)8-10-23(35)36-2)24(22)15-3-5-19(27)6-4-15/h3-6,11-14,20,22,24H,7-10H2,1-2H3/t14-,20+,22+,24+/m1/s1.
What are the key properties of methyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate?
methyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate has a molecular weight of 534.47 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-4-oxobutanoate is sourced from PubChem (CID 18445934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).