2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

C23H19F7N4O4 — CID 117074497

IUPAC2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18F4N4O2.C2HF3O2/c1-26-20(30)13-5-3-4-6-15(13)28-17-10-19(27-11-14(17)21(23,24)25)29-16-8-7-12(22)9-18(16)31-2;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,26,30)(H2,27,28,29);(H,6,7)
InChIKeyFAWBSCYGVXLYNP-UHFFFAOYSA-N
MW548.42 g/mol
LogP5.73
Rot. Bonds6

About 2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074497) has the molecular formula C23H19F7N4O4 and a molecular weight of 548.42 g/mol. Its IUPAC name is 2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID117074497
Molecular FormulaC23H19F7N4O4
Molecular Weight548.42 g/mol
Exact Mass548.13
IUPAC Name2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18F4N4O2.C2HF3O2/c1-26-20(30)13-5-3-4-6-15(13)28-17-10-19(27-11-14(17)21(23,24)25)29-16-8-7-12(22)9-18(16)31-2;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,26,30)(H2,27,28,29);(H,6,7)
InChIKeyFAWBSCYGVXLYNP-UHFFFAOYSA-N
XLogP5.73
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.42
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 117074497) is 2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FAWBSCYGVXLYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2.C2HF3O2/c1-26-20(30)13-5-3-4-6-15(13)28-17-10-19(27-11-14(17)21(23,24)25)29-16-8-7-12(22)9-18(16)31-2;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,26,30)(H2,27,28,29);(H,6,7).
What are the key properties of 2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.42 g/mol, XLogP of 5.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluoro-2-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).