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

C25H26ClF2N5O3 — CID 156807620

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

N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 156807620) has the molecular formula C25H26ClF2N5O3 and a molecular weight of 517.96 g/mol. Its IUPAC name is N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 156807620
• Molecular Formula: C25H26ClF2N5O3
• Molecular Weight: 517.96 g/mol
• Exact Mass: 517.17
• IUPAC Name: N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(CN)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C25H26ClF2N5O3/c1-32-19(17-5-6-20(36-2)22(28)21(17)27)13-30-23(32)24(34)31-15-3-4-16(18(26)11-15)25(35)33-9-7-14(12-29)8-10-33/h3-6,11,13-14H,7-10,12,29H2,1-2H3,(H,31,34)
• InChIKey: WKNDASYGXAVVJQ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.96
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 156807620) is N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

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

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

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

The InChIKey is WKNDASYGXAVVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O3/c1-32-19(17-5-6-20(36-2)22(28)21(17)27)13-30-23(32)24(34)31-15-3-4-16(18(26)11-15)25(35)33-9-7-14(12-29)8-10-33/h3-6,11,13-14H,7-10,12,29H2,1-2H3,(H,31,34).

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

N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 517.96 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).