N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide

C29H22F3N3O4 — CID 58264107

About N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide

N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide (PubChem CID 58264107) has the molecular formula C29H22F3N3O4 and a molecular weight of 533.51 g/mol. Its IUPAC name is N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide
• PubChem CID: 58264107
• Molecular Formula: C29H22F3N3O4
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.16
• IUPAC Name: N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide
• SMILES: C=CC(=O)Nc1cc(CC(=O)c2cccc3c(Oc4ccnc(C(=O)NC)c4)cccc23)ccc1C(F)(F)F
• InChI: InChI=1S/C29H22F3N3O4/c1-3-27(37)35-23-14-17(10-11-22(23)29(30,31)32)15-25(36)20-7-4-8-21-19(20)6-5-9-26(21)39-18-12-13-34-24(16-18)28(38)33-2/h3-14,16H,1,15H2,2H3,(H,33,38)(H,35,37)
• InChIKey: JNIOZUGCXKNHCH-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?

The IUPAC name of N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide (CID 58264107) is N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide.

What is the SMILES notation for N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?

The canonical SMILES for N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide is C=CC(=O)Nc1cc(CC(=O)c2cccc3c(Oc4ccnc(C(=O)NC)c4)cccc23)ccc1C(F)(F)F.

What is the InChIKey of N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?

The InChIKey is JNIOZUGCXKNHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O4/c1-3-27(37)35-23-14-17(10-11-22(23)29(30,31)32)15-25(36)20-7-4-8-21-19(20)6-5-9-26(21)39-18-12-13-34-24(16-18)28(38)33-2/h3-14,16H,1,15H2,2H3,(H,33,38)(H,35,37).

What are the key properties of N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide?

N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide has a molecular weight of 533.51 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[5-[2-[3-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 58264107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).