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

C29H29ClF4N6O4 — CID 166463573

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

5-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-N-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166463573) has the molecular formula C29H29ClF4N6O4 and a molecular weight of 637.03 g/mol. Its IUPAC name is 5-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-N-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-N-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 166463573
• Molecular Formula: C29H29ClF4N6O4
• Molecular Weight: 637.03 g/mol
• Exact Mass: 636.19
• IUPAC Name: 5-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-N-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2ccc(OC(F)F)c(Cl)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(F)c1
• InChI: InChI=1S/C29H29ClF4N6O4/c1-38-21(19-4-5-22(44-29(33)34)23(30)24(19)32)15-36-25(38)26(41)37-17-2-3-18(20(31)14-17)28(43)40-12-10-39(11-13-40)27(42)16-6-8-35-9-7-16/h2-5,14-16,29,35H,6-13H2,1H3,(H,37,41)
• InChIKey: XAVFMOAJHNZOGA-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.03
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-N-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (CID 166463573) is 5-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-N-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

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

The canonical SMILES for 5-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-N-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(OC(F)F)c(Cl)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(F)c1.

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

The InChIKey is XAVFMOAJHNZOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF4N6O4/c1-38-21(19-4-5-22(44-29(33)34)23(30)24(19)32)15-36-25(38)26(41)37-17-2-3-18(20(31)14-17)28(43)40-12-10-39(11-13-40)27(42)16-6-8-35-9-7-16/h2-5,14-16,29,35H,6-13H2,1H3,(H,37,41).

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

5-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-N-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 637.03 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-N-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166463573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).