4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide

C23H16F7N3O5 — CID 162661705

IUPAC4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
SMILESCOc1c(Oc2ccc(C(F)(F)F)c(C)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C23H16F7N3O5/c1-10-12(22(25,26)27)3-4-14(17(10)21(35)33-11-7-8-32-13(9-11)20(31)34)37-16-6-5-15(38-23(28,29)30)18(24)19(16)36-2/h3-9H,1-2H3,(H2,31,34)(H,32,33,35)
InChIKeyJSMRITASCJFDAK-UHFFFAOYSA-N
MW547.38 g/mol
LogP5.60
Rot. Bonds7

About 4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide

4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide (PubChem CID 162661705) has the molecular formula C23H16F7N3O5 and a molecular weight of 547.38 g/mol. Its IUPAC name is 4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
PubChem CID162661705
Molecular FormulaC23H16F7N3O5
Molecular Weight547.38 g/mol
Exact Mass547.10
IUPAC Name4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
SMILESCOc1c(Oc2ccc(C(F)(F)F)c(C)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C23H16F7N3O5/c1-10-12(22(25,26)27)3-4-14(17(10)21(35)33-11-7-8-32-13(9-11)20(31)34)37-16-6-5-15(38-23(28,29)30)18(24)19(16)36-2/h3-9H,1-2H3,(H2,31,34)(H,32,33,35)
InChIKeyJSMRITASCJFDAK-UHFFFAOYSA-N
XLogP5.60
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.38
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide (CID 162661705) is 4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide is COc1c(Oc2ccc(C(F)(F)F)c(C)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F.
What is the InChIKey of 4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?
The InChIKey is JSMRITASCJFDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F7N3O5/c1-10-12(22(25,26)27)3-4-14(17(10)21(35)33-11-7-8-32-13(9-11)20(31)34)37-16-6-5-15(38-23(28,29)30)18(24)19(16)36-2/h3-9H,1-2H3,(H2,31,34)(H,32,33,35).
What are the key properties of 4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?
4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide has a molecular weight of 547.38 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 162661705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).