2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid

C17H10F4N4O3 — CID 155083581

IUPAC2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H10F4N4O3/c1-25-12-3-2-7(14(26)27)4-10(12)22-15(25)24-16-23-11-6-9(18)8(17(19,20)21)5-13(11)28-16/h2-6H,1H3,(H,26,27)(H,22,23,24)
InChIKeyWJPWXPWMGOBYDY-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.31
Rot. Bonds3

About 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid

2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 155083581) has the molecular formula C17H10F4N4O3 and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID155083581
Molecular FormulaC17H10F4N4O3
Molecular Weight394.28 g/mol
Exact Mass394.07
IUPAC Name2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H10F4N4O3/c1-25-12-3-2-7(14(26)27)4-10(12)22-15(25)24-16-23-11-6-9(18)8(17(19,20)21)5-13(11)28-16/h2-6H,1H3,(H,26,27)(H,22,23,24)
InChIKeyWJPWXPWMGOBYDY-UHFFFAOYSA-N
XLogP4.31
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid (CID 155083581) is 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid is Cn1c(Nc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is WJPWXPWMGOBYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N4O3/c1-25-12-3-2-7(14(26)27)4-10(12)22-15(25)24-16-23-11-6-9(18)8(17(19,20)21)5-13(11)28-16/h2-6H,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid?
2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 394.28 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 155083581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).