3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid

C28H24F6N2O3 — CID 59729424

About 3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid

3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid (PubChem CID 59729424) has the molecular formula C28H24F6N2O3 and a molecular weight of 550.50 g/mol. Its IUPAC name is 3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid
• PubChem CID: 59729424
• Molecular Formula: C28H24F6N2O3
• Molecular Weight: 550.50 g/mol
• Exact Mass: 550.17
• IUPAC Name: 3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(/C=C\C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
• InChI: InChI=1S/C28H24F6N2O3/c29-27(30,31)15-13-19(4-1-18-2-5-21(6-3-18)26(39)35-16-14-25(37)38)22-9-12-24(36-17-22)20-7-10-23(11-8-20)28(32,33)34/h1-12,17,19H,13-16H2,(H,35,39)(H,37,38)/b4-1-
• InChIKey: ZGWMOGXMHNXTGQ-RJRFIUFISA-N
• XLogP: 7.11
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid (CID 59729424) is 3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(/C=C\C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.

What is the InChIKey of 3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid?

The InChIKey is ZGWMOGXMHNXTGQ-RJRFIUFISA-N. The full InChI is InChI=1S/C28H24F6N2O3/c29-27(30,31)15-13-19(4-1-18-2-5-21(6-3-18)26(39)35-16-14-25(37)38)22-9-12-24(36-17-22)20-7-10-23(11-8-20)28(32,33)34/h1-12,17,19H,13-16H2,(H,35,39)(H,37,38)/b4-1-.

What are the key properties of 3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid?

3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid has a molecular weight of 550.50 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(Z)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59729424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).