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

C21H16ClF3N4O3 — CID 10195382

IUPAC5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cncc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C21H16ClF3N4O3/c1-26-19(30)12-8-16(11-27-10-12)32-15-5-2-13(3-6-15)28-20(31)29-14-4-7-18(22)17(9-14)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
InChIKeyWMDYJFHQZUSINS-UHFFFAOYSA-N
MW464.83 g/mol
LogP5.55
Rot. Bonds5

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

5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide (PubChem CID 10195382) has the molecular formula C21H16ClF3N4O3 and a molecular weight of 464.83 g/mol. Its IUPAC name is 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide
PubChem CID10195382
Molecular FormulaC21H16ClF3N4O3
Molecular Weight464.83 g/mol
Exact Mass464.09
IUPAC Name5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cncc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C21H16ClF3N4O3/c1-26-19(30)12-8-16(11-27-10-12)32-15-5-2-13(3-6-15)28-20(31)29-14-4-7-18(22)17(9-14)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
InChIKeyWMDYJFHQZUSINS-UHFFFAOYSA-N
XLogP5.55
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide (CID 10195382) is 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide is CNC(=O)c1cncc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide?
The InChIKey is WMDYJFHQZUSINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3/c1-26-19(30)12-8-16(11-27-10-12)32-15-5-2-13(3-6-15)28-20(31)29-14-4-7-18(22)17(9-14)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31).
What are the key properties of 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide?
5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide has a molecular weight of 464.83 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 10195382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).