N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

C36H42ClF3N9O5+ — CID 168857001

About N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 168857001) has the molecular formula C36H42ClF3N9O5+ and a molecular weight of 773.24 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 168857001
• Molecular Formula: C36H42ClF3N9O5+
• Molecular Weight: 773.24 g/mol
• Exact Mass: 772.29
• IUPAC Name: N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: COCCOc1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CC[N+](C)(C)CC6)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1
• InChI: InChI=1S/C36H41ClF3N9O5/c1-45-29(27-22-48(44-31(27)36(38,39)40)30-8-6-25(20-41-30)54-18-17-53-4)21-42-32(45)33(50)43-24-5-7-26(28(37)19-24)35(52)47-13-11-46(12-14-47)34(51)23-9-15-49(2,3)16-10-23/h5-8,19-23H,9-18H2,1-4H3/p+1
• InChIKey: WDUVBKKQTPSPAO-UHFFFAOYSA-O
• XLogP: 4.39
• TPSA: 136.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.24
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (CID 168857001) is N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is COCCOc1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CC[N+](C)(C)CC6)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1.

What is the InChIKey of N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is WDUVBKKQTPSPAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H41ClF3N9O5/c1-45-29(27-22-48(44-31(27)36(38,39)40)30-8-6-25(20-41-30)54-18-17-53-4)21-42-32(45)33(50)43-24-5-7-26(28(37)19-24)35(52)47-13-11-46(12-14-47)34(51)23-9-15-49(2,3)16-10-23/h5-8,19-23H,9-18H2,1-4H3/p+1.

What are the key properties of N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 773.24 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 168857001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).