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

C26H28F7NO2 — CID 18922342

IUPAC4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine
SMILESCC(OC1CCC(CN2CCOCC2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F7NO2/c1-16(19-12-20(25(28,29)30)14-21(13-19)26(31,32)33)36-23-7-4-18(15-34-8-10-35-11-9-34)24(23)17-2-5-22(27)6-3-17/h2-3,5-6,12-14,16,18,23-24H,4,7-11,15H2,1H3
InChIKeyTZPNJHNLHFGYAS-UHFFFAOYSA-N
MW519.50 g/mol
LogP6.84
Rot. Bonds6

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

4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine (PubChem CID 18922342) has the molecular formula C26H28F7NO2 and a molecular weight of 519.50 g/mol. Its IUPAC name is 4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine
PubChem CID18922342
Molecular FormulaC26H28F7NO2
Molecular Weight519.50 g/mol
Exact Mass519.20
IUPAC Name4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine
SMILESCC(OC1CCC(CN2CCOCC2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F7NO2/c1-16(19-12-20(25(28,29)30)14-21(13-19)26(31,32)33)36-23-7-4-18(15-34-8-10-35-11-9-34)24(23)17-2-5-22(27)6-3-17/h2-3,5-6,12-14,16,18,23-24H,4,7-11,15H2,1H3
InChIKeyTZPNJHNLHFGYAS-UHFFFAOYSA-N
XLogP6.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine?
The IUPAC name of 4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine (CID 18922342) is 4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine.
What is the SMILES notation for 4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine?
The canonical SMILES for 4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine is CC(OC1CCC(CN2CCOCC2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine?
The InChIKey is TZPNJHNLHFGYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F7NO2/c1-16(19-12-20(25(28,29)30)14-21(13-19)26(31,32)33)36-23-7-4-18(15-34-8-10-35-11-9-34)24(23)17-2-5-22(27)6-3-17/h2-3,5-6,12-14,16,18,23-24H,4,7-11,15H2,1H3.
What are the key properties of 4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine?
4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine has a molecular weight of 519.50 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine is sourced from PubChem (CID 18922342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).