4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide

C20H11ClF5N3O3 — CID 167370776

IUPAC4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2c(Oc3ccc(Cl)cc3F)ccc(C(F)(F)F)c2F)ccn1
InChIInChI=1S/C20H11ClF5N3O3/c21-9-1-3-14(12(22)7-9)32-15-4-2-11(20(24,25)26)17(23)16(15)19(31)29-10-5-6-28-13(8-10)18(27)30/h1-8H,(H2,27,30)(H,28,29,31)
InChIKeyXKFSVTDBDLSELH-UHFFFAOYSA-N
MW471.77 g/mol
LogP5.18
Rot. Bonds5

About 4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide

4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide (PubChem CID 167370776) has the molecular formula C20H11ClF5N3O3 and a molecular weight of 471.77 g/mol. Its IUPAC name is 4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
PubChem CID167370776
Molecular FormulaC20H11ClF5N3O3
Molecular Weight471.77 g/mol
Exact Mass471.04
IUPAC Name4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2c(Oc3ccc(Cl)cc3F)ccc(C(F)(F)F)c2F)ccn1
InChIInChI=1S/C20H11ClF5N3O3/c21-9-1-3-14(12(22)7-9)32-15-4-2-11(20(24,25)26)17(23)16(15)19(31)29-10-5-6-28-13(8-10)18(27)30/h1-8H,(H2,27,30)(H,28,29,31)
InChIKeyXKFSVTDBDLSELH-UHFFFAOYSA-N
XLogP5.18
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide (CID 167370776) is 4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide is NC(=O)c1cc(NC(=O)c2c(Oc3ccc(Cl)cc3F)ccc(C(F)(F)F)c2F)ccn1.
What is the InChIKey of 4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?
The InChIKey is XKFSVTDBDLSELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF5N3O3/c21-9-1-3-14(12(22)7-9)32-15-4-2-11(20(24,25)26)17(23)16(15)19(31)29-10-5-6-28-13(8-10)18(27)30/h1-8H,(H2,27,30)(H,28,29,31).
What are the key properties of 4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?
4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide has a molecular weight of 471.77 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-chloro-2-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 167370776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).