5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

C21H18F4N4O2 — CID 25073479

IUPAC5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Nc2cccc(OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C21H18F4N4O2/c1-26-20(30)15-8-12(22)6-7-17(15)29-18-10-19(27-11-16(18)21(23,24)25)28-13-4-3-5-14(9-13)31-2/h3-11H,1-2H3,(H,26,30)(H2,27,28,29)
InChIKeyGFWKWOIMKVQXHO-UHFFFAOYSA-N
MW434.39 g/mol
LogP5.09
Rot. Bonds6

About 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 25073479) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID25073479
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cc(F)ccc1Nc1cc(Nc2cccc(OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C21H18F4N4O2/c1-26-20(30)15-8-12(22)6-7-17(15)29-18-10-19(27-11-16(18)21(23,24)25)28-13-4-3-5-14(9-13)31-2/h3-11H,1-2H3,(H,26,30)(H2,27,28,29)
InChIKeyGFWKWOIMKVQXHO-UHFFFAOYSA-N
XLogP5.09
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The IUPAC name of 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 25073479) is 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.
What is the SMILES notation for 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The canonical SMILES for 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is CNC(=O)c1cc(F)ccc1Nc1cc(Nc2cccc(OC)c2)ncc1C(F)(F)F.
What is the InChIKey of 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The InChIKey is GFWKWOIMKVQXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-26-20(30)15-8-12(22)6-7-17(15)29-18-10-19(27-11-16(18)21(23,24)25)28-13-4-3-5-14(9-13)31-2/h3-11H,1-2H3,(H,26,30)(H2,27,28,29).
What are the key properties of 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 434.39 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 25073479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).