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

C28H28ClF5N6O6 — CID 156807499

About N-[3-chloro-4-[4-[2-(methylamino)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-(methylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 156807499) has the molecular formula C28H28ClF5N6O6 and a molecular weight of 675.01 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-(methylamino)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-(methylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 156807499
• Molecular Formula: C28H28ClF5N6O6
• Molecular Weight: 675.01 g/mol
• Exact Mass: 674.17
• IUPAC Name: N-[3-chloro-4-[4-[2-(methylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CNCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC)c(F)c4F)n3C)cc2Cl)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27ClF2N6O4.C2HF3O2/c1-30-14-21(36)34-8-10-35(11-9-34)26(38)16-5-4-15(12-18(16)27)32-25(37)24-31-13-19(33(24)2)17-6-7-20(39-3)23(29)22(17)28;3-2(4,5)1(6)7/h4-7,12-13,30H,8-11,14H2,1-3H3,(H,32,37);(H,6,7)
• InChIKey: SHVVNSDVUGOQCH-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.01
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[2-(methylamino)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-(methylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 156807499) is N-[3-chloro-4-[4-[2-(methylamino)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-(methylamino)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-(methylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is CNCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OC)c(F)c4F)n3C)cc2Cl)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is SHVVNSDVUGOQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N6O4.C2HF3O2/c1-30-14-21(36)34-8-10-35(11-9-34)26(38)16-5-4-15(12-18(16)27)32-25(37)24-31-13-19(33(24)2)17-6-7-20(39-3)23(29)22(17)28;3-2(4,5)1(6)7/h4-7,12-13,30H,8-11,14H2,1-3H3,(H,32,37);(H,6,7).

What are the key properties of N-[3-chloro-4-[4-[2-(methylamino)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-(methylamino)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 675.01 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[2-(methylamino)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 156807499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).