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

C19H16F4N4O3 — CID 155709082

IUPACethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCC.Cn1c(Nc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H10F4N4O3.C2H6/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;1-2/h2-6H,1H3,(H,26,27)(H,22,23,24);1-2H3
InChIKeyFRPAEXAULSSZKB-UHFFFAOYSA-N
MW424.35 g/mol
LogP5.34
Rot. Bonds3

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

ethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 155709082) has the molecular formula C19H16F4N4O3 and a molecular weight of 424.35 g/mol. Its IUPAC name is ethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Nameethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID155709082
Molecular FormulaC19H16F4N4O3
Molecular Weight424.35 g/mol
Exact Mass424.12
IUPAC Nameethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCC.Cn1c(Nc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H10F4N4O3.C2H6/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;1-2/h2-6H,1H3,(H,26,27)(H,22,23,24);1-2H3
InChIKeyFRPAEXAULSSZKB-UHFFFAOYSA-N
XLogP5.34
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.35
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of ethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid (CID 155709082) is ethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for ethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for ethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid is CC.Cn1c(Nc2nc3cc(F)c(C(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of ethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is FRPAEXAULSSZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N4O3.C2H6/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;1-2/h2-6H,1H3,(H,26,27)(H,22,23,24);1-2H3.
What are the key properties of ethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid?
ethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 424.35 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[5-fluoro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 155709082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).