3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid

C26H18ClF3N4O5 — CID 68603155

About 3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid

3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid (PubChem CID 68603155) has the molecular formula C26H18ClF3N4O5 and a molecular weight of 558.90 g/mol. Its IUPAC name is 3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid
• PubChem CID: 68603155
• Molecular Formula: C26H18ClF3N4O5
• Molecular Weight: 558.90 g/mol
• Exact Mass: 558.09
• IUPAC Name: 3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid
• SMILES: COc1cc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)cc1C(=O)N(C)c1cccc2nc(CCC(=O)O)oc12
• InChI: InChI=1S/C26H18ClF3N4O5/c1-34(19-5-3-4-18-24(19)39-22(33-18)6-7-23(35)36)25(37)15-9-14(17(27)10-20(15)38-2)16-12-32-21(26(28,29)30)8-13(16)11-31/h3-5,8-10,12H,6-7H2,1-2H3,(H,35,36)
• InChIKey: MVLINFUBOVMFDP-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 129.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.90
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid?

The IUPAC name of 3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid (CID 68603155) is 3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid.

What is the SMILES notation for 3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid?

The canonical SMILES for 3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid is COc1cc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)cc1C(=O)N(C)c1cccc2nc(CCC(=O)O)oc12.

What is the InChIKey of 3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid?

The InChIKey is MVLINFUBOVMFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O5/c1-34(19-5-3-4-18-24(19)39-22(33-18)6-7-23(35)36)25(37)15-9-14(17(27)10-20(15)38-2)16-12-32-21(26(28,29)30)8-13(16)11-31/h3-5,8-10,12H,6-7H2,1-2H3,(H,35,36).

What are the key properties of 3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid?

3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid has a molecular weight of 558.90 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid is sourced from PubChem (CID 68603155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).