(2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol

C22H27F3N2O — CID 139260903

IUPAC(2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol
SMILESC[C@H]1C[C@](C)(c2ccccc2NCC(F)(F)F)CN1[C@H](CO)c1ccccc1
InChIInChI=1S/C22H27F3N2O/c1-16-12-21(2,15-27(16)20(13-28)17-8-4-3-5-9-17)18-10-6-7-11-19(18)26-14-22(23,24)25/h3-11,16,20,26,28H,12-15H2,1-2H3/t16-,20+,21-/m0/s1
InChIKeyZYELKVHCMRGWHP-DQLDELGASA-N
MW392.47 g/mol
LogP4.75
Rot. Bonds6

About (2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol

(2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol (PubChem CID 139260903) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is (2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol
PubChem CID139260903
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name(2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol
SMILESC[C@H]1C[C@](C)(c2ccccc2NCC(F)(F)F)CN1[C@H](CO)c1ccccc1
InChIInChI=1S/C22H27F3N2O/c1-16-12-21(2,15-27(16)20(13-28)17-8-4-3-5-9-17)18-10-6-7-11-19(18)26-14-22(23,24)25/h3-11,16,20,26,28H,12-15H2,1-2H3/t16-,20+,21-/m0/s1
InChIKeyZYELKVHCMRGWHP-DQLDELGASA-N
XLogP4.75
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol?
The IUPAC name of (2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol (CID 139260903) is (2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol?
The canonical SMILES for (2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol is C[C@H]1C[C@](C)(c2ccccc2NCC(F)(F)F)CN1[C@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol?
The InChIKey is ZYELKVHCMRGWHP-DQLDELGASA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-16-12-21(2,15-27(16)20(13-28)17-8-4-3-5-9-17)18-10-6-7-11-19(18)26-14-22(23,24)25/h3-11,16,20,26,28H,12-15H2,1-2H3/t16-,20+,21-/m0/s1.
What are the key properties of (2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol?
(2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol has a molecular weight of 392.47 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,4R)-2,4-dimethyl-4-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrolidin-1-yl]-2-phenylethanol is sourced from PubChem (CID 139260903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).