1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine

C25H27F7N2O — CID 11691886

IUPAC1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine
SMILESC[C@@H](O[C@H]1CNC[C@]1(c1ccc(F)cc1)N1CCCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F7N2O/c1-16(17-11-19(24(27,28)29)13-20(12-17)25(30,31)32)35-22-14-33-15-23(22,34-9-3-2-4-10-34)18-5-7-21(26)8-6-18/h5-8,11-13,16,22,33H,2-4,9-10,14-15H2,1H3/t16-,22+,23-/m1/s1
InChIKeyGZFJLHRDHPIODQ-UZFJHSOTSA-N
MW504.49 g/mol
LogP6.29
Rot. Bonds5

About 1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine

1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine (PubChem CID 11691886) has the molecular formula C25H27F7N2O and a molecular weight of 504.49 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine.

Molecular Properties

Compound Name1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine
PubChem CID11691886
Molecular FormulaC25H27F7N2O
Molecular Weight504.49 g/mol
Exact Mass504.20
IUPAC Name1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine
SMILESC[C@@H](O[C@H]1CNC[C@]1(c1ccc(F)cc1)N1CCCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F7N2O/c1-16(17-11-19(24(27,28)29)13-20(12-17)25(30,31)32)35-22-14-33-15-23(22,34-9-3-2-4-10-34)18-5-7-21(26)8-6-18/h5-8,11-13,16,22,33H,2-4,9-10,14-15H2,1H3/t16-,22+,23-/m1/s1
InChIKeyGZFJLHRDHPIODQ-UZFJHSOTSA-N
XLogP6.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine
CID 22885687
(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-3-ol
CID 10161256
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-piperidin-3-ylpiperidine;dihydrochloride
CID 171930549
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24752434
(3aR,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole
CID 11634310
(2R,3S)-3-(4-fluorophenyl)-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]morpholine
CID 142646309
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10226723
(7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
CID 143439119
1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid
CID 10207757
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383
2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol
CID 11713337
6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine
CID 59878030

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine?
The IUPAC name of 1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine (CID 11691886) is 1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine.
What is the SMILES notation for 1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine?
The canonical SMILES for 1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine is C[C@@H](O[C@H]1CNC[C@]1(c1ccc(F)cc1)N1CCCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine?
The InChIKey is GZFJLHRDHPIODQ-UZFJHSOTSA-N. The full InChI is InChI=1S/C25H27F7N2O/c1-16(17-11-19(24(27,28)29)13-20(12-17)25(30,31)32)35-22-14-33-15-23(22,34-9-3-2-4-10-34)18-5-7-21(26)8-6-18/h5-8,11-13,16,22,33H,2-4,9-10,14-15H2,1H3/t16-,22+,23-/m1/s1.
What are the key properties of 1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine?
1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine has a molecular weight of 504.49 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-3-yl]piperidine is sourced from PubChem (CID 11691886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).