4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C21H16F4N4O3 — CID 75306441

IUPAC4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(F)c2)ccn1
InChIInChI=1S/C21H16F4N4O3/c1-26-19(30)18-11-15(7-8-27-18)32-14-5-6-17(16(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
InChIKeyQMSKKPBRQAUZAO-UHFFFAOYSA-N
MW448.38 g/mol
LogP5.04
Rot. Bonds5

About 4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 75306441) has the molecular formula C21H16F4N4O3 and a molecular weight of 448.38 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID75306441
Molecular FormulaC21H16F4N4O3
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC Name4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(F)c2)ccn1
InChIInChI=1S/C21H16F4N4O3/c1-26-19(30)18-11-15(7-8-27-18)32-14-5-6-17(16(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
InChIKeyQMSKKPBRQAUZAO-UHFFFAOYSA-N
XLogP5.04
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 75306441) is 4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(F)c2)ccn1.
What is the InChIKey of 4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is QMSKKPBRQAUZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O3/c1-26-19(30)18-11-15(7-8-27-18)32-14-5-6-17(16(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31).
What are the key properties of 4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 448.38 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 75306441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).