N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C29H30ClF5N6O6 — CID 156807563

About N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 156807563) has the molecular formula C29H30ClF5N6O6 and a molecular weight of 689.04 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 156807563
• Molecular Formula: C29H30ClF5N6O6
• Molecular Weight: 689.04 g/mol
• Exact Mass: 688.18
• IUPAC Name: N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-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)CN(C)C)CC4)c(Cl)c3)n2C)c(F)c1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29ClF2N6O4.C2HF3O2/c1-33(2)15-22(37)35-9-11-36(12-10-35)27(39)17-6-5-16(13-19(17)28)32-26(38)25-31-14-20(34(25)3)18-7-8-21(40-4)24(30)23(18)29;3-2(4,5)1(6)7/h5-8,13-14H,9-12,15H2,1-4H3,(H,32,38);(H,6,7)
• InChIKey: KMIATXUYWCVIEX-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 137.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.04
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 156807563) is N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-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)CN(C)C)CC4)c(Cl)c3)n2C)c(F)c1F.O=C(O)C(F)(F)F.

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

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

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

N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-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 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156807563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).