(2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol

C27H27F3N2O — CID 177487431

IUPAC(2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol
SMILESO[C@@](/C=N/N1CCC[C@H]1C(c1ccccc1)c1ccccc1)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C27H27F3N2O/c28-27(29,30)26(33,19-21-11-4-1-5-12-21)20-31-32-18-10-17-24(32)25(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,20,24-25,33H,10,17-19H2/b31-20+/t24-,26+/m0/s1
InChIKeyMMDAKLXSGGTPQH-HXCDFWTDSA-N
MW452.52 g/mol
LogP5.80
Rot. Bonds7

About (2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol

(2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol (PubChem CID 177487431) has the molecular formula C27H27F3N2O and a molecular weight of 452.52 g/mol. Its IUPAC name is (2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol
PubChem CID177487431
Molecular FormulaC27H27F3N2O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name(2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol
SMILESO[C@@](/C=N/N1CCC[C@H]1C(c1ccccc1)c1ccccc1)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C27H27F3N2O/c28-27(29,30)26(33,19-21-11-4-1-5-12-21)20-31-32-18-10-17-24(32)25(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,20,24-25,33H,10,17-19H2/b31-20+/t24-,26+/m0/s1
InChIKeyMMDAKLXSGGTPQH-HXCDFWTDSA-N
XLogP5.80
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 177469158
3-(2-benzhydrylpyrrolidin-1-yl)imino-1,1,1-trifluoro-2-methylpropan-2-ol
CID 162822876
2-benzhydryl-1-methylpyrrolidine
CID 71178925
2-benzhydrylpyrrolidine-1-carbaldehyde
CID 87629183
(2R,3R)-2-benzhydryl-1-nitrosopiperidin-3-ol
CID 125491667
(E)-N-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 177410895
[(1R)-4-(2-aminoethyl)cyclooctyl]-[(2S)-2-benzhydrylpyrrolidin-1-yl]methanone
CID 142080675
[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-2-yl]methanamine
CID 115312692
(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 135050661
2-(1-nitrosopiperidin-2-yl)-2-phenylacetamide
CID 170903784
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10956776
phenyl-(1-phenylpyrrolidin-2-yl)methanol
CID 164523197

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol?
The IUPAC name of (2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol (CID 177487431) is (2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol.
What is the SMILES notation for (2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol?
The canonical SMILES for (2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol is O[C@@](/C=N/N1CCC[C@H]1C(c1ccccc1)c1ccccc1)(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol?
The InChIKey is MMDAKLXSGGTPQH-HXCDFWTDSA-N. The full InChI is InChI=1S/C27H27F3N2O/c28-27(29,30)26(33,19-21-11-4-1-5-12-21)20-31-32-18-10-17-24(32)25(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,20,24-25,33H,10,17-19H2/b31-20+/t24-,26+/m0/s1.
What are the key properties of (2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol?
(2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol has a molecular weight of 452.52 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluoro-3-phenylpropan-2-ol is sourced from PubChem (CID 177487431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).