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

C26H28F7NO — CID 22885687

IUPAC1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine
SMILESC[C@@H](O[C@H]1CC[C@@H](CN2CCCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F7NO/c1-16(19-12-20(25(28,29)30)14-21(13-19)26(31,32)33)35-23-9-6-18(15-34-10-2-3-11-34)24(23)17-4-7-22(27)8-5-17/h4-5,7-8,12-14,16,18,23-24H,2-3,6,9-11,15H2,1H3/t16-,18+,23+,24+/m1/s1
InChIKeyAURZEHGLCFXZQE-MMRQGHOYSA-N
MW503.50 g/mol
LogP7.60
Rot. Bonds6

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

1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine (PubChem CID 22885687) has the molecular formula C26H28F7NO and a molecular weight of 503.50 g/mol. Its IUPAC name is 1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine
PubChem CID22885687
Molecular FormulaC26H28F7NO
Molecular Weight503.50 g/mol
Exact Mass503.21
IUPAC Name1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine
SMILESC[C@@H](O[C@H]1CC[C@@H](CN2CCCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F7NO/c1-16(19-12-20(25(28,29)30)14-21(13-19)26(31,32)33)35-23-9-6-18(15-34-10-2-3-11-34)24(23)17-4-7-22(27)8-5-17/h4-5,7-8,12-14,16,18,23-24H,2-3,6,9-11,15H2,1H3/t16-,18+,23+,24+/m1/s1
InChIKeyAURZEHGLCFXZQE-MMRQGHOYSA-N
XLogP7.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine?
The IUPAC name of 1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine (CID 22885687) is 1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine is C[C@@H](O[C@H]1CC[C@@H](CN2CCCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine?
The InChIKey is AURZEHGLCFXZQE-MMRQGHOYSA-N. The full InChI is InChI=1S/C26H28F7NO/c1-16(19-12-20(25(28,29)30)14-21(13-19)26(31,32)33)35-23-9-6-18(15-34-10-2-3-11-34)24(23)17-4-7-22(27)8-5-17/h4-5,7-8,12-14,16,18,23-24H,2-3,6,9-11,15H2,1H3/t16-,18+,23+,24+/m1/s1.
What are the key properties of 1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine?
1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine has a molecular weight of 503.50 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine is sourced from PubChem (CID 22885687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).