(2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid

C31H27F3N2O3 — CID 58717729

IUPAC(2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESCN(C)c1ccc(-c2ccc(C[C@H](NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H27F3N2O3/c1-36(2)27-17-13-24(14-18-27)21-5-3-20(4-6-21)19-28(30(38)39)35-29(37)25-9-7-22(8-10-25)23-11-15-26(16-12-23)31(32,33)34/h3-18,28H,19H2,1-2H3,(H,35,37)(H,38,39)/t28-/m0/s1
InChIKeyCJNPYMINHMRXJW-NDEPHWFRSA-N
MW532.56 g/mol
LogP6.53
Rot. Bonds8

About (2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid

(2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 58717729) has the molecular formula C31H27F3N2O3 and a molecular weight of 532.56 g/mol. Its IUPAC name is (2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID58717729
Molecular FormulaC31H27F3N2O3
Molecular Weight532.56 g/mol
Exact Mass532.20
IUPAC Name(2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESCN(C)c1ccc(-c2ccc(C[C@H](NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H27F3N2O3/c1-36(2)27-17-13-24(14-18-27)21-5-3-20(4-6-21)19-28(30(38)39)35-29(37)25-9-7-22(8-10-25)23-11-15-26(16-12-23)31(32,33)34/h3-18,28H,19H2,1-2H3,(H,35,37)(H,38,39)/t28-/m0/s1
InChIKeyCJNPYMINHMRXJW-NDEPHWFRSA-N
XLogP6.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (CID 58717729) is (2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is CN(C)c1ccc(-c2ccc(C[C@H](NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is CJNPYMINHMRXJW-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H27F3N2O3/c1-36(2)27-17-13-24(14-18-27)21-5-3-20(4-6-21)19-28(30(38)39)35-29(37)25-9-7-22(8-10-25)23-11-15-26(16-12-23)31(32,33)34/h3-18,28H,19H2,1-2H3,(H,35,37)(H,38,39)/t28-/m0/s1.
What are the key properties of (2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
(2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 532.56 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-(dimethylamino)phenyl]phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58717729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).