N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

C31H33F3N6O2 — CID 168846898

About N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 168846898) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 168846898
• Molecular Formula: C31H33F3N6O2
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.26
• IUPAC Name: N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCCc1ccc(C(=O)Nc2cc(CN3CCNCC3)cc(C(F)(F)F)c2)cc1CNC(=O)c1cnc2ccccn12
• InChI: InChI=1S/C31H33F3N6O2/c1-2-5-22-7-8-23(16-24(22)18-37-30(42)27-19-36-28-6-3-4-11-40(27)28)29(41)38-26-15-21(14-25(17-26)31(32,33)34)20-39-12-9-35-10-13-39/h3-4,6-8,11,14-17,19,35H,2,5,9-10,12-13,18,20H2,1H3,(H,37,42)(H,38,41)
• InChIKey: UMVPGFYGXVWBOP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 90.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 168846898) is N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is CCCc1ccc(C(=O)Nc2cc(CN3CCNCC3)cc(C(F)(F)F)c2)cc1CNC(=O)c1cnc2ccccn12.

What is the InChIKey of N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is UMVPGFYGXVWBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-2-5-22-7-8-23(16-24(22)18-37-30(42)27-19-36-28-6-3-4-11-40(27)28)29(41)38-26-15-21(14-25(17-26)31(32,33)34)20-39-12-9-35-10-13-39/h3-4,6-8,11,14-17,19,35H,2,5,9-10,12-13,18,20H2,1H3,(H,37,42)(H,38,41).

What are the key properties of N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 578.64 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-propylphenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 168846898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).