(2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine

C27H28F3NO — CID 12006404

IUPAC(2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine
SMILESCC(ON1[C@](C)(c2ccccc2)CC[C@@]1(C)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H28F3NO/c1-20(21-14-16-24(17-15-21)27(28,29)30)32-31-25(2,22-10-6-4-7-11-22)18-19-26(31,3)23-12-8-5-9-13-23/h4-17,20H,18-19H2,1-3H3/t20?,25-,26-/m0/s1
InChIKeyIWXHPFNWWATELN-RBCOLISLSA-N
MW439.52 g/mol
LogP7.62
Rot. Bonds5

About (2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine

(2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine (PubChem CID 12006404) has the molecular formula C27H28F3NO and a molecular weight of 439.52 g/mol. Its IUPAC name is (2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine.

Molecular Properties

Compound Name(2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine
PubChem CID12006404
Molecular FormulaC27H28F3NO
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name(2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine
SMILESCC(ON1[C@](C)(c2ccccc2)CC[C@@]1(C)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H28F3NO/c1-20(21-14-16-24(17-15-21)27(28,29)30)32-31-25(2,22-10-6-4-7-11-22)18-19-26(31,3)23-12-8-5-9-13-23/h4-17,20H,18-19H2,1-3H3/t20?,25-,26-/m0/s1
InChIKeyIWXHPFNWWATELN-RBCOLISLSA-N
XLogP7.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,5S)-2,5-dimethyl-2,5-diphenyl-1-(1-phenylethoxy)pyrrolidine
CID 6712808
2,2,6,6-Tetramethyl-1-[3,3,3-trifluoro-1-(4-methylphenyl)propoxy]piperidine
CID 164684534
N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 89117936
N-tert-butyl-2,2-dimethyl-N-(1-phenylethoxy)-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 89972582
2-benzyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazol-2-ium
CID 91803407
N-[[4-[1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxyamino]ethyl]phenyl]methyl]propan-1-amine
CID 134186954
N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methoxy]-2-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 141168379
2-Benzyl-3-phenyl-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-1,2-oxazolidine
CID 141274345
N-tert-butyl-2,2-dimethyl-N-[(1R)-1-phenylethoxy]-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 163778585
(3R,5S)-2-benzyl-3,5-diphenyl-1,2-oxazolidine
CID 10935970
(3R,5R)-2-benzyl-3,5-diphenyl-1,2-oxazolidine
CID 12140991
(3R,5S)-2-tert-butyl-5-(4-methylphenyl)-3-phenyl-1,2-oxazolidine
CID 134985643

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine?
The IUPAC name of (2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine (CID 12006404) is (2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine.
What is the SMILES notation for (2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine?
The canonical SMILES for (2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine is CC(ON1[C@](C)(c2ccccc2)CC[C@@]1(C)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine?
The InChIKey is IWXHPFNWWATELN-RBCOLISLSA-N. The full InChI is InChI=1S/C27H28F3NO/c1-20(21-14-16-24(17-15-21)27(28,29)30)32-31-25(2,22-10-6-4-7-11-22)18-19-26(31,3)23-12-8-5-9-13-23/h4-17,20H,18-19H2,1-3H3/t20?,25-,26-/m0/s1.
What are the key properties of (2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine?
(2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine has a molecular weight of 439.52 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-dimethyl-2,5-diphenyl-1-[1-[4-(trifluoromethyl)phenyl]ethoxy]pyrrolidine is sourced from PubChem (CID 12006404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).