tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate

C31H29BrClF3N2O4 — CID 176682530

About tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate

tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate (PubChem CID 176682530) has the molecular formula C31H29BrClF3N2O4 and a molecular weight of 665.93 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
• PubChem CID: 176682530
• Molecular Formula: C31H29BrClF3N2O4
• Molecular Weight: 665.93 g/mol
• Exact Mass: 664.10
• IUPAC Name: tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
• SMILES: Cc1c(Cl)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(C=C1c1ccccc1OC(F)(F)F)CC2
• InChI: InChI=1S/C31H29BrClF3N2O4/c1-17-24(20-15-18(32)9-10-22(20)37-25(17)33)26(39)38-30-13-11-29(12-14-30,27(40)42-28(2,3)4)16-21(30)19-7-5-6-8-23(19)41-31(34,35)36/h5-10,15-16H,11-14H2,1-4H3,(H,38,39)
• InChIKey: GCCMMFCIPAMKQK-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.93
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?

The IUPAC name of tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate (CID 176682530) is tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate is Cc1c(Cl)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(C=C1c1ccccc1OC(F)(F)F)CC2.

What is the InChIKey of tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?

The InChIKey is GCCMMFCIPAMKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrClF3N2O4/c1-17-24(20-15-18(32)9-10-22(20)37-25(17)33)26(39)38-30-13-11-29(12-14-30,27(40)42-28(2,3)4)16-21(30)19-7-5-6-8-23(19)41-31(34,35)36/h5-10,15-16H,11-14H2,1-4H3,(H,38,39).

What are the key properties of tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate?

tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate has a molecular weight of 665.93 g/mol, XLogP of 8.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate is sourced from PubChem (CID 176682530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).