N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide

C21H13F7N4O5 — CID 137406715

About N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide

N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 137406715) has the molecular formula C21H13F7N4O5 and a molecular weight of 534.34 g/mol. Its IUPAC name is N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 137406715
• Molecular Formula: C21H13F7N4O5
• Molecular Weight: 534.34 g/mol
• Exact Mass: 534.08
• IUPAC Name: N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: COc1cc(OC(F)(F)F)ccc1Oc1cnc(C(F)(F)F)c(F)c1C(=O)Nc1ccc(C(N)=O)nc1
• InChI: InChI=1S/C21H13F7N4O5/c1-35-13-6-10(37-21(26,27)28)3-5-12(13)36-14-8-31-17(20(23,24)25)16(22)15(14)19(34)32-9-2-4-11(18(29)33)30-7-9/h2-8H,1H3,(H2,29,33)(H,32,34)
• InChIKey: CGTJPCHNZZCMRE-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 125.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.34
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 137406715) is N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide is COc1cc(OC(F)(F)F)ccc1Oc1cnc(C(F)(F)F)c(F)c1C(=O)Nc1ccc(C(N)=O)nc1.

What is the InChIKey of N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is CGTJPCHNZZCMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7N4O5/c1-35-13-6-10(37-21(26,27)28)3-5-12(13)36-14-8-31-17(20(23,24)25)16(22)15(14)19(34)32-9-2-4-11(18(29)33)30-7-9/h2-8H,1H3,(H2,29,33)(H,32,34).

What are the key properties of N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 534.34 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 137406715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).