6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide

C25H19Cl3F7N3O — CID 91020396

About 6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide

6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide (PubChem CID 91020396) has the molecular formula C25H19Cl3F7N3O and a molecular weight of 616.79 g/mol. Its IUPAC name is 6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide
• PubChem CID: 91020396
• Molecular Formula: C25H19Cl3F7N3O
• Molecular Weight: 616.79 g/mol
• Exact Mass: 615.05
• IUPAC Name: 6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide
• SMILES: CNc1ccc(Cl)nc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C25H19Cl3F7N3O/c1-36-19-8-9-20(28)37-21(19)22(39)38(11-10-14-4-7-17(26)18(27)12-14)13-15-2-5-16(6-3-15)23(29,24(30,31)32)25(33,34)35/h2-9,12,36H,10-11,13H2,1H3
• InChIKey: PCNFNZAMLZPUPQ-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide?

The IUPAC name of 6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide (CID 91020396) is 6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide is CNc1ccc(Cl)nc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide?

The InChIKey is PCNFNZAMLZPUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3F7N3O/c1-36-19-8-9-20(28)37-21(19)22(39)38(11-10-14-4-7-17(26)18(27)12-14)13-15-2-5-16(6-3-15)23(29,24(30,31)32)25(33,34)35/h2-9,12,36H,10-11,13H2,1H3.

What are the key properties of 6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide?

6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide has a molecular weight of 616.79 g/mol, XLogP of 8.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-3-(methylamino)pyridine-2-carboxamide is sourced from PubChem (CID 91020396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).