N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C29H41FN4O2S — CID 23966783

About N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23966783) has the molecular formula C29H41FN4O2S and a molecular weight of 528.74 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 23966783
• Molecular Formula: C29H41FN4O2S
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.29
• IUPAC Name: N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)CN(Cc1ccc(F)cc1)C1CC(C(=O)NCC2CCCC(CN)C2)N(C(=O)c2cccs2)C1
• InChI: InChI=1S/C29H41FN4O2S/c1-20(2)17-33(18-21-8-10-24(30)11-9-21)25-14-26(34(19-25)29(36)27-7-4-12-37-27)28(35)32-16-23-6-3-5-22(13-23)15-31/h4,7-12,20,22-23,25-26H,3,5-6,13-19,31H2,1-2H3,(H,32,35)
• InChIKey: KMRHCJRJQCHDRS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23966783) is N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CC(C)CN(Cc1ccc(F)cc1)C1CC(C(=O)NCC2CCCC(CN)C2)N(C(=O)c2cccs2)C1.

What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is KMRHCJRJQCHDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN4O2S/c1-20(2)17-33(18-21-8-10-24(30)11-9-21)25-14-26(34(19-25)29(36)27-7-4-12-37-27)28(35)32-16-23-6-3-5-22(13-23)15-31/h4,7-12,20,22-23,25-26H,3,5-6,13-19,31H2,1-2H3,(H,32,35).

What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 528.74 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23966783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).