4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C21H15F5N4O3 — CID 51354515

IUPAC4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)ccn1
InChIInChI=1S/C21H15F5N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-16(15(23)9-12)29-20(32)30-17-8-11(21(24,25)26)2-4-14(17)22/h2-10H,1H3,(H,27,31)(H2,29,30,32)
InChIKeyKSCADIKWCBPVFS-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.17
Rot. Bonds5

About 4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 51354515) has the molecular formula C21H15F5N4O3 and a molecular weight of 466.37 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID51354515
Molecular FormulaC21H15F5N4O3
Molecular Weight466.37 g/mol
Exact Mass466.11
IUPAC Name4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)ccn1
InChIInChI=1S/C21H15F5N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-16(15(23)9-12)29-20(32)30-17-8-11(21(24,25)26)2-4-14(17)22/h2-10H,1H3,(H,27,31)(H2,29,30,32)
InChIKeyKSCADIKWCBPVFS-UHFFFAOYSA-N
XLogP5.17
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.17
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-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 51354515) is 4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)ccn1.
What is the InChIKey of 4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is KSCADIKWCBPVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-16(15(23)9-12)29-20(32)30-17-8-11(21(24,25)26)2-4-14(17)22/h2-10H,1H3,(H,27,31)(H2,29,30,32).
What are the key properties of 4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 466.37 g/mol, XLogP of 5.17, 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-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 51354515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).