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

C26H28F7NO2 — CID 22885713

IUPAC4-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine
SMILESC[C@@H](O[C@H]1CC[C@H](CN2CCOCC2)[C@H]1c1ccc(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/t16-,18-,23+,24-/m1/s1
InChIKeyTZPNJHNLHFGYAS-SLXODSOVSA-N
MW519.50 g/mol
LogP6.84
Rot. Bonds6

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

4-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine (PubChem CID 22885713) has the molecular formula C26H28F7NO2 and a molecular weight of 519.50 g/mol. Its IUPAC name is 4-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine
PubChem CID22885713
Molecular FormulaC26H28F7NO2
Molecular Weight519.50 g/mol
Exact Mass519.20
IUPAC Name4-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine
SMILESC[C@@H](O[C@H]1CC[C@H](CN2CCOCC2)[C@H]1c1ccc(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/t16-,18-,23+,24-/m1/s1
InChIKeyTZPNJHNLHFGYAS-SLXODSOVSA-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-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine?
The IUPAC name of 4-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine (CID 22885713) is 4-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine.
What is the SMILES notation for 4-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine?
The canonical SMILES for 4-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine is C[C@@H](O[C@H]1CC[C@H](CN2CCOCC2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine?
The InChIKey is TZPNJHNLHFGYAS-SLXODSOVSA-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/t16-,18-,23+,24-/m1/s1.
What are the key properties of 4-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine?
4-[[(1S,2S,3S)-3-[(1R)-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-[[(1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]morpholine is sourced from PubChem (CID 22885713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).