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

C23H21F7O3 — CID 57169406

IUPACmethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
InChIInChI=1S/C23H21F7O3/c1-32-21(31)18-6-7-19(20(18)14-2-4-17(24)5-3-14)33-9-8-13-10-15(22(25,26)27)12-16(11-13)23(28,29)30/h2-5,10-12,18-20H,6-9H2,1H3
InChIKeyUGPUFTPWAWFMQA-UHFFFAOYSA-N
MW478.40 g/mol
LogP6.16
Rot. Bonds6

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

methyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 57169406) has the molecular formula C23H21F7O3 and a molecular weight of 478.40 g/mol. Its IUPAC name is methyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID57169406
Molecular FormulaC23H21F7O3
Molecular Weight478.40 g/mol
Exact Mass478.14
IUPAC Namemethyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
InChIInChI=1S/C23H21F7O3/c1-32-21(31)18-6-7-19(20(18)14-2-4-17(24)5-3-14)33-9-8-13-10-15(22(25,26)27)12-16(11-13)23(28,29)30/h2-5,10-12,18-20H,6-9H2,1H3
InChIKeyUGPUFTPWAWFMQA-UHFFFAOYSA-N
XLogP6.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 57169406) is methyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is COC(=O)C1CCC(OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1.
What is the InChIKey of methyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is UGPUFTPWAWFMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F7O3/c1-32-21(31)18-6-7-19(20(18)14-2-4-17(24)5-3-14)33-9-8-13-10-15(22(25,26)27)12-16(11-13)23(28,29)30/h2-5,10-12,18-20H,6-9H2,1H3.
What are the key properties of methyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate?
methyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 478.40 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 57169406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).