1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide

C31H35Br2FN6O3 — CID 166346984

About 1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide

1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 166346984) has the molecular formula C31H35Br2FN6O3 and a molecular weight of 718.47 g/mol. Its IUPAC name is 1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 166346984
• Molecular Formula: C31H35Br2FN6O3
• Molecular Weight: 718.47 g/mol
• Exact Mass: 716.11
• IUPAC Name: 1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide
• SMILES: CC(C)(Cc1ccc(Br)c(F)c1)C(=O)N1CCC(C(=O)NCc2cn(C3CCCN(c4ccc(Br)cc4)C3=O)nn2)CC1
• InChI: InChI=1S/C31H35Br2FN6O3/c1-31(2,17-20-5-10-25(33)26(34)16-20)30(43)38-14-11-21(12-15-38)28(41)35-18-23-19-40(37-36-23)27-4-3-13-39(29(27)42)24-8-6-22(32)7-9-24/h5-10,16,19,21,27H,3-4,11-15,17-18H2,1-2H3,(H,35,41)
• InChIKey: LXMHDUVZANBZCL-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.47
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide (CID 166346984) is 1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide is CC(C)(Cc1ccc(Br)c(F)c1)C(=O)N1CCC(C(=O)NCc2cn(C3CCCN(c4ccc(Br)cc4)C3=O)nn2)CC1.

What is the InChIKey of 1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide?

The InChIKey is LXMHDUVZANBZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Br2FN6O3/c1-31(2,17-20-5-10-25(33)26(34)16-20)30(43)38-14-11-21(12-15-38)28(41)35-18-23-19-40(37-36-23)27-4-3-13-39(29(27)42)24-8-6-22(32)7-9-24/h5-10,16,19,21,27H,3-4,11-15,17-18H2,1-2H3,(H,35,41).

What are the key properties of 1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide?

1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 718.47 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoyl]-N-[[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 166346984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).