N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C29H30ClF5N6O6 — CID 175829542

About N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175829542) has the molecular formula C29H30ClF5N6O6 and a molecular weight of 689.04 g/mol. Its IUPAC name is N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175829542
• Molecular Formula: C29H30ClF5N6O6
• Molecular Weight: 689.04 g/mol
• Exact Mass: 688.18
• IUPAC Name: N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CCCN)CC4)c(Cl)c3)n2C)c(F)c1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29ClF2N6O4.C2HF3O2/c1-34-20(18-7-8-21(40-2)24(30)23(18)29)15-32-25(34)26(38)33-16-5-6-17(19(28)14-16)27(39)36-12-10-35(11-13-36)22(37)4-3-9-31;3-2(4,5)1(6)7/h5-8,14-15H,3-4,9-13,31H2,1-2H3,(H,33,38);(H,6,7)
• InChIKey: MFKDFEBZVARVRQ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 160.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.04
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175829542) is N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CCCN)CC4)c(Cl)c3)n2C)c(F)c1F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MFKDFEBZVARVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N6O4.C2HF3O2/c1-34-20(18-7-8-21(40-2)24(30)23(18)29)15-32-25(34)26(38)33-16-5-6-17(19(28)14-16)27(39)36-12-10-35(11-13-36)22(37)4-3-9-31;3-2(4,5)1(6)7/h5-8,14-15H,3-4,9-13,31H2,1-2H3,(H,33,38);(H,6,7).

What are the key properties of N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 689.04 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175829542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).