tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate

C38H38BrF3N2O4 — CID 176682516

About tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate

tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 176682516) has the molecular formula C38H38BrF3N2O4 and a molecular weight of 723.63 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 176682516
• Molecular Formula: C38H38BrF3N2O4
• Molecular Weight: 723.63 g/mol
• Exact Mass: 722.20
• IUPAC Name: tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2Oc1ccccc1CC(F)(F)F
• InChI: InChI=1S/C38H38BrF3N2O4/c1-23-31(27-20-26(39)14-15-28(27)43-32(23)24-10-6-5-7-11-24)33(45)44-37-18-16-36(17-19-37,34(46)48-35(2,3)4)22-30(37)47-29-13-9-8-12-25(29)21-38(40,41)42/h5-15,20,30H,16-19,21-22H2,1-4H3,(H,44,45)
• InChIKey: LBBDUQXHDIOQBC-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.63
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate (CID 176682516) is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2Oc1ccccc1CC(F)(F)F.

What is the InChIKey of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is LBBDUQXHDIOQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38BrF3N2O4/c1-23-31(27-20-26(39)14-15-28(27)43-32(23)24-10-6-5-7-11-24)33(45)44-37-18-16-36(17-19-37,34(46)48-35(2,3)4)22-30(37)47-29-13-9-8-12-25(29)21-38(40,41)42/h5-15,20,30H,16-19,21-22H2,1-4H3,(H,44,45).

What are the key properties of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate?

tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 723.63 g/mol, XLogP of 9.30, 7 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-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 176682516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).