[2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium

C34H39ClF4N7O5+ — CID 166463541

About [2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium

[2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium (PubChem CID 166463541) has the molecular formula C34H39ClF4N7O5+ and a molecular weight of 737.18 g/mol. Its IUPAC name is [2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium
• PubChem CID: 166463541
• Molecular Formula: C34H39ClF4N7O5+
• Molecular Weight: 737.18 g/mol
• Exact Mass: 736.26
• IUPAC Name: [2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium
• SMILES: Cn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCN(C(=O)C[N+](C)(C)C)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C34H38ClF4N7O5/c1-42-25(23-7-8-26(51-34(38)39)29(37)28(23)36)18-40-30(42)31(48)41-21-5-6-22(24(35)17-21)33(50)45-15-13-44(14-16-45)32(49)20-9-11-43(12-10-20)27(47)19-46(2,3)4/h5-8,17-18,20,34H,9-16,19H2,1-4H3/p+1
• InChIKey: HAYKTMAMXSASJQ-UHFFFAOYSA-O
• XLogP: 4.10
• TPSA: 117.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.18
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium?

The IUPAC name of [2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium (CID 166463541) is [2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium.

What is the SMILES notation for [2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium?

The canonical SMILES for [2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium is Cn1c(-c2ccc(OC(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCN(C(=O)C[N+](C)(C)C)CC3)CC2)c(Cl)c1.

What is the InChIKey of [2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium?

The InChIKey is HAYKTMAMXSASJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H38ClF4N7O5/c1-42-25(23-7-8-26(51-34(38)39)29(37)28(23)36)18-40-30(42)31(48)41-21-5-6-22(24(35)17-21)33(50)45-15-13-44(14-16-45)32(49)20-9-11-43(12-10-20)27(47)19-46(2,3)4/h5-8,17-18,20,34H,9-16,19H2,1-4H3/p+1.

What are the key properties of [2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium?

[2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium has a molecular weight of 737.18 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 166463541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).