N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide

C26H30ClF3N8O3 — CID 155119130

About N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide (PubChem CID 155119130) has the molecular formula C26H30ClF3N8O3 and a molecular weight of 595.03 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide
• PubChem CID: 155119130
• Molecular Formula: C26H30ClF3N8O3
• Molecular Weight: 595.03 g/mol
• Exact Mass: 594.21
• IUPAC Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide
• SMILES: C=C(/C(=N\N)C(F)(F)F)c1cnc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CCNCC4)CC3)c(Cl)c2)n1C
• InChI: InChI=1S/C26H30ClF3N8O3/c1-15(21(35-31)26(28,29)30)20-14-33-22(36(20)2)23(39)34-17-3-4-18(19(27)13-17)25(41)38-11-9-37(10-12-38)24(40)16-5-7-32-8-6-16/h3-4,13-14,16,32H,1,5-12,31H2,2H3,(H,34,39)/b35-21+
• InChIKey: HEUUPVLDMXNGGV-XICOUIIWSA-N
• XLogP: 2.50
• TPSA: 137.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.03
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide (CID 155119130) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide is C=C(/C(=N\N)C(F)(F)F)c1cnc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CCNCC4)CC3)c(Cl)c2)n1C.

What is the InChIKey of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide?

The InChIKey is HEUUPVLDMXNGGV-XICOUIIWSA-N. The full InChI is InChI=1S/C26H30ClF3N8O3/c1-15(21(35-31)26(28,29)30)20-14-33-22(36(20)2)23(39)34-17-3-4-18(19(27)13-17)25(41)38-11-9-37(10-12-38)24(40)16-5-7-32-8-6-16/h3-4,13-14,16,32H,1,5-12,31H2,2H3,(H,34,39)/b35-21+.

What are the key properties of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide?

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide has a molecular weight of 595.03 g/mol, XLogP of 2.50, 6 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-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[(3E)-4,4,4-trifluoro-3-hydrazinylidenebut-1-en-2-yl]imidazole-2-carboxamide is sourced from PubChem (CID 155119130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).