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

C67H64F6N4O8 — CID 87417609

IUPAC3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate
SMILESCC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.COC(=O)CCNC(=O)c1ccc(OC(c2ccc(C(C)(C)C)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C34H33F3N2O4.C33H31F3N2O4/c1-33(2,3)26-12-7-23(8-13-26)31(43-28-16-9-24(10-17-28)32(41)38-20-19-30(40)42-4)25-11-18-29(39-21-25)22-5-14-27(15-6-22)34(35,36)37;1-32(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/h5-18,21,31H,19-20H2,1-4H3,(H,38,41);4-17,20,30H,18-19H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyFZTUBLQBDPAJNW-UHFFFAOYSA-N
MW1167.26 g/mol
LogP14.96
Rot. Bonds18

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

3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate (PubChem CID 87417609) has the molecular formula C67H64F6N4O8 and a molecular weight of 1167.26 g/mol. Its IUPAC name is 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate.

Molecular Properties

Compound Name3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate
PubChem CID87417609
Molecular FormulaC67H64F6N4O8
Molecular Weight1167.26 g/mol
Exact Mass1166.46
IUPAC Name3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate
SMILESCC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.COC(=O)CCNC(=O)c1ccc(OC(c2ccc(C(C)(C)C)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C34H33F3N2O4.C33H31F3N2O4/c1-33(2,3)26-12-7-23(8-13-26)31(43-28-16-9-24(10-17-28)32(41)38-20-19-30(40)42-4)25-11-18-29(39-21-25)22-5-14-27(15-6-22)34(35,36)37;1-32(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/h5-18,21,31H,19-20H2,1-4H3,(H,38,41);4-17,20,30H,18-19H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyFZTUBLQBDPAJNW-UHFFFAOYSA-N
XLogP14.96
TPSA166.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.26
LogP ≤ 514.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate with MolForge

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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;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate?
The IUPAC name of 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate (CID 87417609) is 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate.
What is the SMILES notation for 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate?
The canonical SMILES for 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate is CC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.COC(=O)CCNC(=O)c1ccc(OC(c2ccc(C(C)(C)C)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;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate?
The InChIKey is FZTUBLQBDPAJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N2O4.C33H31F3N2O4/c1-33(2,3)26-12-7-23(8-13-26)31(43-28-16-9-24(10-17-28)32(41)38-20-19-30(40)42-4)25-11-18-29(39-21-25)22-5-14-27(15-6-22)34(35,36)37;1-32(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/h5-18,21,31H,19-20H2,1-4H3,(H,38,41);4-17,20,30H,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;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate?
3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate has a molecular weight of 1167.26 g/mol, XLogP of 14.96, 18 rotatable bonds, 3 hydrogen bond donors, and 9 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;methyl 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate is sourced from PubChem (CID 87417609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).