N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C26H28ClF2N5O4 — CID 156807823

About N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 156807823) has the molecular formula C26H28ClF2N5O4 and a molecular weight of 547.99 g/mol. Its IUPAC name is N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 156807823
• Molecular Formula: C26H28ClF2N5O4
• Molecular Weight: 547.99 g/mol
• Exact Mass: 547.18
• IUPAC Name: N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(OCCN)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C26H28ClF2N5O4/c1-33-20(18-5-6-21(37-2)23(29)22(18)28)14-31-24(33)25(35)32-15-3-4-17(19(27)13-15)26(36)34-10-7-16(8-11-34)38-12-9-30/h3-6,13-14,16H,7-12,30H2,1-2H3,(H,32,35)
• InChIKey: BKMLHGYVRLIJCN-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.99
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 156807823) is N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(OCCN)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is BKMLHGYVRLIJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5O4/c1-33-20(18-5-6-21(37-2)23(29)22(18)28)14-31-24(33)25(35)32-15-3-4-17(19(27)13-15)26(36)34-10-7-16(8-11-34)38-12-9-30/h3-6,13-14,16H,7-12,30H2,1-2H3,(H,32,35).

What are the key properties of N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[4-[4-(2-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 547.99 g/mol, XLogP of 3.86, 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-aminoethoxy)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).