6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide

C24H21ClF4N4O3 — CID 144865356

About 6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide

6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 144865356) has the molecular formula C24H21ClF4N4O3 and a molecular weight of 524.90 g/mol. Its IUPAC name is 6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide
• PubChem CID: 144865356
• Molecular Formula: C24H21ClF4N4O3
• Molecular Weight: 524.90 g/mol
• Exact Mass: 524.12
• IUPAC Name: 6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide
• SMILES: C/C=C(C(\NC(=O)c1cc(C(=O)NC)nc2cc(F)c(Cl)cc12)=C(\C)CCc1ncco1)/C(F)(F)F
• InChI: InChI=1S/C24H21ClF4N4O3/c1-4-15(24(27,28)29)21(12(2)5-6-20-31-7-8-36-20)33-22(34)14-10-19(23(35)30-3)32-18-11-17(26)16(25)9-13(14)18/h4,7-11H,5-6H2,1-3H3,(H,30,35)(H,33,34)/b15-4+,21-12+
• InChIKey: JFPWAZXYXNQSPU-OWRBKBMYSA-N
• XLogP: 5.52
• TPSA: 97.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.90
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide?

The IUPAC name of 6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide (CID 144865356) is 6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide.

What is the SMILES notation for 6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide?

The canonical SMILES for 6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide is C/C=C(C(\NC(=O)c1cc(C(=O)NC)nc2cc(F)c(Cl)cc12)=C(\C)CCc1ncco1)/C(F)(F)F.

What is the InChIKey of 6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide?

The InChIKey is JFPWAZXYXNQSPU-OWRBKBMYSA-N. The full InChI is InChI=1S/C24H21ClF4N4O3/c1-4-15(24(27,28)29)21(12(2)5-6-20-31-7-8-36-20)33-22(34)14-10-19(23(35)30-3)32-18-11-17(26)16(25)9-13(14)18/h4,7-11H,5-6H2,1-3H3,(H,30,35)(H,33,34)/b15-4+,21-12+.

What are the key properties of 6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide?

6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 524.90 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-fluoro-2-N-methyl-4-N-[(2E,4E)-5-methyl-7-(1,3-oxazol-2-yl)-3-(trifluoromethyl)hepta-2,4-dien-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 144865356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).