4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide

C29H27F3N4O4 — CID 23585427

About 4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide

4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 23585427) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is 4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide
• PubChem CID: 23585427
• Molecular Formula: C29H27F3N4O4
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.20
• IUPAC Name: 4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc3ccc(C(=O)Nc4cc(OCCN(C)C)cc(C(F)(F)F)c4)cc3c2)ccn1
• InChI: InChI=1S/C29H27F3N4O4/c1-33-28(38)26-17-24(8-9-34-26)40-23-7-6-18-4-5-19(12-20(18)13-23)27(37)35-22-14-21(29(30,31)32)15-25(16-22)39-11-10-36(2)3/h4-9,12-17H,10-11H2,1-3H3,(H,33,38)(H,35,37)
• InChIKey: KVBGZTUOOYZTFP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide (CID 23585427) is 4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3ccc(C(=O)Nc4cc(OCCN(C)C)cc(C(F)(F)F)c4)cc3c2)ccn1.

What is the InChIKey of 4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide?

The InChIKey is KVBGZTUOOYZTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-33-28(38)26-17-24(8-9-34-26)40-23-7-6-18-4-5-19(12-20(18)13-23)27(37)35-22-14-21(29(30,31)32)15-25(16-22)39-11-10-36(2)3/h4-9,12-17H,10-11H2,1-3H3,(H,33,38)(H,35,37).

What are the key properties of 4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide?

4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 552.55 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 23585427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).