N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide

C28H28ClF3N6O4 — CID 156807818

About N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide

N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide (PubChem CID 156807818) has the molecular formula C28H28ClF3N6O4 and a molecular weight of 605.02 g/mol. Its IUPAC name is N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 156807818
• Molecular Formula: C28H28ClF3N6O4
• Molecular Weight: 605.02 g/mol
• Exact Mass: 604.18
• IUPAC Name: N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2ccc(OC(F)F)cc2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)CC3CNC3)CC2)c(Cl)c1
• InChI: InChI=1S/C28H28ClF3N6O4/c1-36-23(20-5-3-18(12-22(20)30)42-28(31)32)15-34-25(36)26(40)35-17-2-4-19(21(29)11-17)27(41)38-8-6-37(7-9-38)24(39)10-16-13-33-14-16/h2-5,11-12,15-16,28,33H,6-10,13-14H2,1H3,(H,35,40)
• InChIKey: NPJQPGAYGHMWRH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.02
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide (CID 156807818) is N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(OC(F)F)cc2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)CC3CNC3)CC2)c(Cl)c1.

What is the InChIKey of N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide?

The InChIKey is NPJQPGAYGHMWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O4/c1-36-23(20-5-3-18(12-22(20)30)42-28(31)32)15-34-25(36)26(40)35-17-2-4-19(21(29)11-17)27(41)38-8-6-37(7-9-38)24(39)10-16-13-33-14-16/h2-5,11-12,15-16,28,33H,6-10,13-14H2,1H3,(H,35,40).

What are the key properties of N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide?

N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 605.02 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(azetidin-3-yl)acetyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).