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

C26H18ClF3N4O5 — CID 68603155

IUPAC3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid
SMILESCOc1cc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)cc1C(=O)N(C)c1cccc2nc(CCC(=O)O)oc12
InChIInChI=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)
InChIKeyMVLINFUBOVMFDP-UHFFFAOYSA-N
MW558.90 g/mol
LogP5.74
Rot. Bonds7

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 Name3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid
PubChem CID68603155
Molecular FormulaC26H18ClF3N4O5
Molecular Weight558.90 g/mol
Exact Mass558.09
IUPAC Name3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid
SMILESCOc1cc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)cc1C(=O)N(C)c1cccc2nc(CCC(=O)O)oc12
InChIInChI=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)
InChIKeyMVLINFUBOVMFDP-UHFFFAOYSA-N
XLogP5.74
TPSA129.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).