(2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

C23H18F3NO2 — CID 87658755

IUPAC(2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(C(F)(F)F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18F3NO2/c24-23(25,26)19-13-11-16(12-14-19)15-20(22(28)29)27-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20H,15H2,(H,28,29)/t20-/m0/s1
InChIKeyWLMZMGUUBZPDPO-FQEVSTJZSA-N
MW397.40 g/mol
LogP5.24
Rot. Bonds6

About (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 87658755) has the molecular formula C23H18F3NO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID87658755
Molecular FormulaC23H18F3NO2
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name(2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(C(F)(F)F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18F3NO2/c24-23(25,26)19-13-11-16(12-14-19)15-20(22(28)29)27-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20H,15H2,(H,28,29)/t20-/m0/s1
InChIKeyWLMZMGUUBZPDPO-FQEVSTJZSA-N
XLogP5.24
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 87658755) is (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)[C@H](Cc1ccc(C(F)(F)F)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is WLMZMGUUBZPDPO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18F3NO2/c24-23(25,26)19-13-11-16(12-14-19)15-20(22(28)29)27-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20H,15H2,(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 397.40 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 87658755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).