ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate

C32H27ClF7N3O3 — CID 89239487

About ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate

ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate (PubChem CID 89239487) has the molecular formula C32H27ClF7N3O3 and a molecular weight of 670.03 g/mol. Its IUPAC name is ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
• PubChem CID: 89239487
• Molecular Formula: C32H27ClF7N3O3
• Molecular Weight: 670.03 g/mol
• Exact Mass: 669.16
• IUPAC Name: ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CNC2(F)CC=C(c3ccccc3)C(Cl)=C2C(F)(F)F)cn1
• InChI: InChI=1S/C32H27ClF7N3O3/c1-2-46-26(44)13-15-41-29(45)25-11-9-20(17-42-25)24-16-22(31(35,36)37)10-8-21(24)18-43-30(34)14-12-23(19-6-4-3-5-7-19)27(33)28(30)32(38,39)40/h3-12,16-17,43H,2,13-15,18H2,1H3,(H,41,45)
• InChIKey: TZDFCEPCRWRIMS-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.03
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate?

The IUPAC name of ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate (CID 89239487) is ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CNC2(F)CC=C(c3ccccc3)C(Cl)=C2C(F)(F)F)cn1.

What is the InChIKey of ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate?

The InChIKey is TZDFCEPCRWRIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF7N3O3/c1-2-46-26(44)13-15-41-29(45)25-11-9-20(17-42-25)24-16-22(31(35,36)37)10-8-21(24)18-43-30(34)14-12-23(19-6-4-3-5-7-19)27(33)28(30)32(38,39)40/h3-12,16-17,43H,2,13-15,18H2,1H3,(H,41,45).

What are the key properties of ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate?

ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 670.03 g/mol, XLogP of 7.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[2-[[[3-chloro-1-fluoro-4-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 89239487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).