N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide

C29H30ClF3N6O4 — CID 156807660

About N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide (PubChem CID 156807660) has the molecular formula C29H30ClF3N6O4 and a molecular weight of 619.04 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 156807660
• Molecular Formula: C29H30ClF3N6O4
• Molecular Weight: 619.04 g/mol
• Exact Mass: 618.20
• IUPAC Name: N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2ccc(OC(F)F)c(F)c2)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1
• InChI: InChI=1S/C29H30ClF3N6O4/c1-37-23(18-2-5-24(22(31)14-18)43-29(32)33)16-35-25(37)26(40)36-19-3-4-20(21(30)15-19)28(42)39-12-10-38(11-13-39)27(41)17-6-8-34-9-7-17/h2-5,14-17,29,34H,6-13H2,1H3,(H,36,40)
• InChIKey: NEIFROQKLPYXHZ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.04
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide (CID 156807660) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(OC(F)F)c(F)c2)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1.

What is the InChIKey of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide?

The InChIKey is NEIFROQKLPYXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N6O4/c1-37-23(18-2-5-24(22(31)14-18)43-29(32)33)16-35-25(37)26(40)36-19-3-4-20(21(30)15-19)28(42)39-12-10-38(11-13-39)27(41)17-6-8-34-9-7-17/h2-5,14-17,29,34H,6-13H2,1H3,(H,36,40).

What are the key properties of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 619.04 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-3-fluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).