N-[3-chloro-4-[4-(piperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

C30H30ClF2N7O4 — CID 167211330

About N-[3-chloro-4-[4-(piperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(piperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (PubChem CID 167211330) has the molecular formula C30H30ClF2N7O4 and a molecular weight of 626.06 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(piperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 167211330
• Molecular Formula: C30H30ClF2N7O4
• Molecular Weight: 626.06 g/mol
• Exact Mass: 625.20
• IUPAC Name: N-[3-chloro-4-[4-(piperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCCCN3)CC2)c(Cl)c1
• InChI: InChI=1S/C30H30ClF2N7O4/c1-38-23(20-7-8-24(44-15-9-34)26(33)25(20)32)17-36-27(38)28(41)37-18-5-6-19(21(31)16-18)29(42)39-11-13-40(14-12-39)30(43)22-4-2-3-10-35-22/h5-8,16-17,22,35H,2-4,10-15H2,1H3,(H,37,41)
• InChIKey: DVBYCRAGWAJKMH-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 132.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.06
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[4-(piperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (CID 167211330) is N-[3-chloro-4-[4-(piperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(piperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCCCN3)CC2)c(Cl)c1.

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

The InChIKey is DVBYCRAGWAJKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N7O4/c1-38-23(20-7-8-24(44-15-9-34)26(33)25(20)32)17-36-27(38)28(41)37-18-5-6-19(21(31)16-18)29(42)39-11-13-40(14-12-39)30(43)22-4-2-3-10-35-22/h5-8,16-17,22,35H,2-4,10-15H2,1H3,(H,37,41).

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

N-[3-chloro-4-[4-(piperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 626.06 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(piperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 167211330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).