N-[3-chloro-4-[4-(piperazine-1-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C32H31ClF5N7O6 — CID 156807555

About N-[3-chloro-4-[4-(piperazine-1-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-chloro-4-[4-(piperazine-1-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 156807555) has the molecular formula C32H31ClF5N7O6 and a molecular weight of 740.09 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperazine-1-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(piperazine-1-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 156807555
• Molecular Formula: C32H31ClF5N7O6
• Molecular Weight: 740.09 g/mol
• Exact Mass: 739.19
• IUPAC Name: N-[3-chloro-4-[4-(piperazine-1-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N3CCNCC3)CC2)c(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H30ClF2N7O4.C2HF3O2/c1-38-23(21-4-5-24(44-15-8-34)26(33)25(21)32)17-36-27(38)28(41)37-19-2-3-20(22(31)16-19)30(43)39-11-6-18(7-12-39)29(42)40-13-9-35-10-14-40;3-2(4,5)1(6)7/h2-5,16-18,35H,6-7,9-15H2,1H3,(H,37,41);(H,6,7)
• InChIKey: IHYSHNWRPZCPKI-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 169.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.09
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[4-(piperazine-1-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 156807555) is N-[3-chloro-4-[4-(piperazine-1-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[3-chloro-4-[4-(piperazine-1-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N3CCNCC3)CC2)c(Cl)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-chloro-4-[4-(piperazine-1-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is IHYSHNWRPZCPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N7O4.C2HF3O2/c1-38-23(21-4-5-24(44-15-8-34)26(33)25(21)32)17-36-27(38)28(41)37-19-2-3-20(22(31)16-19)30(43)39-11-6-18(7-12-39)29(42)40-13-9-35-10-14-40;3-2(4,5)1(6)7/h2-5,16-18,35H,6-7,9-15H2,1H3,(H,37,41);(H,6,7).

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

N-[3-chloro-4-[4-(piperazine-1-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 740.09 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(piperazine-1-carbonyl)piperidine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156807555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).