3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid

C33H31F3N2O4 — CID 11585028

IUPAC3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C33H31F3N2O4/c1-32(2,3)25-11-6-22(7-12-25)30(42-27-15-8-23(9-16-27)31(41)37-19-18-29(39)40)24-10-17-28(38-20-24)21-4-13-26(14-5-21)33(34,35)36/h4-17,20,30H,18-19H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyQNVJUSOOIBURHE-UHFFFAOYSA-N
MW576.62 g/mol
LogP7.44
Rot. Bonds9

About 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid

3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid (PubChem CID 11585028) has the molecular formula C33H31F3N2O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid
PubChem CID11585028
Molecular FormulaC33H31F3N2O4
Molecular Weight576.62 g/mol
Exact Mass576.22
IUPAC Name3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C33H31F3N2O4/c1-32(2,3)25-11-6-22(7-12-25)30(42-27-15-8-23(9-16-27)31(41)37-19-18-29(39)40)24-10-17-28(38-20-24)21-4-13-26(14-5-21)33(34,35)36/h4-17,20,30H,18-19H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyQNVJUSOOIBURHE-UHFFFAOYSA-N
XLogP7.44
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid (CID 11585028) is 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid?
The InChIKey is QNVJUSOOIBURHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O4/c1-32(2,3)25-11-6-22(7-12-25)30(42-27-15-8-23(9-16-27)31(41)37-19-18-29(39)40)24-10-17-28(38-20-24)21-4-13-26(14-5-21)33(34,35)36/h4-17,20,30H,18-19H2,1-3H3,(H,37,41)(H,39,40).
What are the key properties of 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid?
3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid has a molecular weight of 576.62 g/mol, XLogP of 7.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11585028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).