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;ethane

C26H27ClF4N4O3 — CID 144865355

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;ethane

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;ethane (PubChem CID 144865355) has the molecular formula C26H27ClF4N4O3 and a molecular weight of 554.97 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;ethane.

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;ethane
• PubChem CID: 144865355
• Molecular Formula: C26H27ClF4N4O3
• Molecular Weight: 554.97 g/mol
• Exact Mass: 554.17
• 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;ethane
• SMILES: C/C=C(C(\NC(=O)c1cc(C(=O)NC)nc2cc(F)c(Cl)cc12)=C(\C)CCc1ncco1)/C(F)(F)F.CC
• InChI: InChI=1S/C24H21ClF4N4O3.C2H6/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;1-2/h4,7-11H,5-6H2,1-3H3,(H,30,35)(H,33,34);1-2H3/b15-4+,21-12+
• InChIKey: SUVQOIJFNLWBSX-RPFNOKPDSA-N
• XLogP: 6.55
• TPSA: 97.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.97
LogP ≤ 5	6.55
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;ethane?

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;ethane (CID 144865355) 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;ethane.

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;ethane?

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;ethane is C/C=C(C(\NC(=O)c1cc(C(=O)NC)nc2cc(F)c(Cl)cc12)=C(\C)CCc1ncco1)/C(F)(F)F.CC.

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;ethane?

The InChIKey is SUVQOIJFNLWBSX-RPFNOKPDSA-N. The full InChI is InChI=1S/C24H21ClF4N4O3.C2H6/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;1-2/h4,7-11H,5-6H2,1-3H3,(H,30,35)(H,33,34);1-2H3/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;ethane?

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;ethane has a molecular weight of 554.97 g/mol, XLogP of 6.55, 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;ethane is sourced from PubChem (CID 144865355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).