formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate

C36H40Cl2F2N7O7+ — CID 175532033

About formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate

formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate (PubChem CID 175532033) has the molecular formula C36H40Cl2F2N7O7+ and a molecular weight of 791.66 g/mol. Its IUPAC name is formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate.

Molecular Properties

• Compound Name: formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate
• PubChem CID: 175532033
• Molecular Formula: C36H40Cl2F2N7O7+
• Molecular Weight: 791.66 g/mol
• Exact Mass: 790.23
• IUPAC Name: formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate
• SMILES: Cn1c(-c2ccc(OCF)c(F)c2Cl)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC[N+](CC(=O)OC=O)(CC4CNC4)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C36H39Cl2F2N7O7/c1-44-28(26-4-5-29(53-20-39)32(40)31(26)38)17-42-33(44)34(50)43-24-2-3-25(27(37)14-24)36(52)46-10-8-45(9-11-46)35(51)23-6-12-47(13-7-23,18-22-15-41-16-22)19-30(49)54-21-48/h2-5,14,17,21-23,41H,6-13,15-16,18-20H2,1H3/p+1
• InChIKey: GMSIQYFXHQNLHU-UHFFFAOYSA-O
• XLogP: 3.52
• TPSA: 152.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.66
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate?

The IUPAC name of formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate (CID 175532033) is formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate.

What is the SMILES notation for formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate?

The canonical SMILES for formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate is Cn1c(-c2ccc(OCF)c(F)c2Cl)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC[N+](CC(=O)OC=O)(CC4CNC4)CC3)CC2)c(Cl)c1.

What is the InChIKey of formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate?

The InChIKey is GMSIQYFXHQNLHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H39Cl2F2N7O7/c1-44-28(26-4-5-29(53-20-39)32(40)31(26)38)17-42-33(44)34(50)43-24-2-3-25(27(37)14-24)36(52)46-10-8-45(9-11-46)35(51)23-6-12-47(13-7-23,18-22-15-41-16-22)19-30(49)54-21-48/h2-5,14,17,21-23,41H,6-13,15-16,18-20H2,1H3/p+1.

What are the key properties of formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate?

formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate has a molecular weight of 791.66 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for formyl 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate is sourced from PubChem (CID 175532033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).