N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C30H33ClF2N6O4 — CID 165176957

About N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 165176957) has the molecular formula C30H33ClF2N6O4 and a molecular weight of 615.08 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 165176957
• Molecular Formula: C30H33ClF2N6O4
• Molecular Weight: 615.08 g/mol
• Exact Mass: 614.22
• IUPAC Name: N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CC5CCNCC5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C30H33ClF2N6O4/c1-37-23(21-5-6-24(43-2)27(33)26(21)32)17-35-28(37)29(41)36-19-3-4-20(22(31)16-19)30(42)39-13-11-38(12-14-39)25(40)15-18-7-9-34-10-8-18/h3-6,16-18,34H,7-15H2,1-2H3,(H,36,41)
• InChIKey: YZCJGFKRRKGOPY-UHFFFAOYSA-N
• XLogP: 3.95
• 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	615.08
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 165176957) is N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CC5CCNCC5)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is YZCJGFKRRKGOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O4/c1-37-23(21-5-6-24(43-2)27(33)26(21)32)17-35-28(37)29(41)36-19-3-4-20(22(31)16-19)30(42)39-13-11-38(12-14-39)25(40)15-18-7-9-34-10-8-18/h3-6,16-18,34H,7-15H2,1-2H3,(H,36,41).

What are the key properties of N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 615.08 g/mol, XLogP of 3.95, 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-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 165176957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).