(1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol

C30H28F3NO — CID 134956322

IUPAC(1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILESO[C@@H](c1cccc(C(F)(F)F)c1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H28F3NO/c31-30(32,33)27-18-10-17-26(20-27)29(35)28(19-23-11-4-1-5-12-23)34(21-24-13-6-2-7-14-24)22-25-15-8-3-9-16-25/h1-18,20,28-29,35H,19,21-22H2/t28-,29-/m0/s1
InChIKeyVRERMJVETHQXRH-VMPREFPWSA-N
MW475.55 g/mol
LogP7.05
Rot. Bonds9

About (1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol

(1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 134956322) has the molecular formula C30H28F3NO and a molecular weight of 475.55 g/mol. Its IUPAC name is (1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID134956322
Molecular FormulaC30H28F3NO
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name(1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILESO[C@@H](c1cccc(C(F)(F)F)c1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H28F3NO/c31-30(32,33)27-18-10-17-26(20-27)29(35)28(19-23-11-4-1-5-12-23)34(21-24-13-6-2-7-14-24)22-25-15-8-3-9-16-25/h1-18,20,28-29,35H,19,21-22H2/t28-,29-/m0/s1
InChIKeyVRERMJVETHQXRH-VMPREFPWSA-N
XLogP7.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-Morpholino-1,1,2-triphenylethanol
CID 46885513
alpha-[[Methyl-[[2'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]methyl]amino]methyl]-benzenemethanol
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CID 222507

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of (1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol (CID 134956322) is (1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for (1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for (1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol is O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is VRERMJVETHQXRH-VMPREFPWSA-N. The full InChI is InChI=1S/C30H28F3NO/c31-30(32,33)27-18-10-17-26(20-27)29(35)28(19-23-11-4-1-5-12-23)34(21-24-13-6-2-7-14-24)22-25-15-8-3-9-16-25/h1-18,20,28-29,35H,19,21-22H2/t28-,29-/m0/s1.
What are the key properties of (1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol?
(1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 475.55 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(dibenzylamino)-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 134956322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).