N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide

C27H28BrF3N2O2 — CID 91135309

About N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide

N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide (PubChem CID 91135309) has the molecular formula C27H28BrF3N2O2 and a molecular weight of 549.43 g/mol. Its IUPAC name is N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 91135309
• Molecular Formula: C27H28BrF3N2O2
• Molecular Weight: 549.43 g/mol
• Exact Mass: 548.13
• IUPAC Name: N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide
• SMILES: O=C(CC1CN2CCC1CC2)C(Cc1ccc(Br)cc1)NC(=O)C1(c2cc(F)c(F)cc2F)CC1
• InChI: InChI=1S/C27H28BrF3N2O2/c28-19-3-1-16(2-4-19)11-24(25(34)12-18-15-33-9-5-17(18)6-10-33)32-26(35)27(7-8-27)20-13-22(30)23(31)14-21(20)29/h1-4,13-14,17-18,24H,5-12,15H2,(H,32,35)
• InChIKey: IWPJIVMJTMJSQW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide (CID 91135309) is N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide is O=C(CC1CN2CCC1CC2)C(Cc1ccc(Br)cc1)NC(=O)C1(c2cc(F)c(F)cc2F)CC1.

What is the InChIKey of N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide?

The InChIKey is IWPJIVMJTMJSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrF3N2O2/c28-19-3-1-16(2-4-19)11-24(25(34)12-18-15-33-9-5-17(18)6-10-33)32-26(35)27(7-8-27)20-13-22(30)23(31)14-21(20)29/h1-4,13-14,17-18,24H,5-12,15H2,(H,32,35).

What are the key properties of N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide?

N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 549.43 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-bromophenyl)-3-oxobutan-2-yl]-1-(2,4,5-trifluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 91135309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).