N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C25H30ClF3N4O4 — CID 24738226

About N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 24738226) has the molecular formula C25H30ClF3N4O4 and a molecular weight of 542.99 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 24738226
• Molecular Formula: C25H30ClF3N4O4
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.19
• IUPAC Name: N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)[C@@H](NC(=O)c1cccnc1)C(=O)N1CCN(c2ccc(Cl)cc2)C(C)(C)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29ClN4O2.C2HF3O2/c1-16(2)20(26-21(29)17-6-5-11-25-14-17)22(30)27-12-13-28(23(3,4)15-27)19-9-7-18(24)8-10-19;3-2(4,5)1(6)7/h5-11,14,16,20H,12-13,15H2,1-4H3,(H,26,29);(H,6,7)/t20-;/m1./s1
• InChIKey: HBRXMBCHQDPVHM-VEIFNGETSA-N
• XLogP: 4.25
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 24738226) is N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)[C@@H](NC(=O)c1cccnc1)C(=O)N1CCN(c2ccc(Cl)cc2)C(C)(C)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HBRXMBCHQDPVHM-VEIFNGETSA-N. The full InChI is InChI=1S/C23H29ClN4O2.C2HF3O2/c1-16(2)20(26-21(29)17-6-5-11-25-14-17)22(30)27-12-13-28(23(3,4)15-27)19-9-7-18(24)8-10-19;3-2(4,5)1(6)7/h5-11,14,16,20H,12-13,15H2,1-4H3,(H,26,29);(H,6,7)/t20-;/m1./s1.

What are the key properties of N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.99 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24738226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).