(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide

C34H43FN4O2S — CID 23995677

About (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide (PubChem CID 23995677) has the molecular formula C34H43FN4O2S and a molecular weight of 590.81 g/mol. Its IUPAC name is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
• PubChem CID: 23995677
• Molecular Formula: C34H43FN4O2S
• Molecular Weight: 590.81 g/mol
• Exact Mass: 590.31
• IUPAC Name: (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
• SMILES: Cc1ccc(CN(Cc2cccs2)C2CCN(C(=O)c3ccc(F)cc3)[C@@H](C(=O)NCC3CCC(CN)CC3)C2)cc1
• InChI: InChI=1S/C34H43FN4O2S/c1-24-4-6-27(7-5-24)22-38(23-31-3-2-18-42-31)30-16-17-39(34(41)28-12-14-29(35)15-13-28)32(19-30)33(40)37-21-26-10-8-25(20-36)9-11-26/h2-7,12-15,18,25-26,30,32H,8-11,16-17,19-23,36H2,1H3,(H,37,40)/t25?,26?,30?,32-/m1/s1
• InChIKey: JNDMYAYIWJHAPU-CJNVXKCQSA-N
• XLogP: 5.75
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.81
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?

The IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide (CID 23995677) is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide is Cc1ccc(CN(Cc2cccs2)C2CCN(C(=O)c3ccc(F)cc3)[C@@H](C(=O)NCC3CCC(CN)CC3)C2)cc1.

What is the InChIKey of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?

The InChIKey is JNDMYAYIWJHAPU-CJNVXKCQSA-N. The full InChI is InChI=1S/C34H43FN4O2S/c1-24-4-6-27(7-5-24)22-38(23-31-3-2-18-42-31)30-16-17-39(34(41)28-12-14-29(35)15-13-28)32(19-30)33(40)37-21-26-10-8-25(20-36)9-11-26/h2-7,12-15,18,25-26,30,32H,8-11,16-17,19-23,36H2,1H3,(H,37,40)/t25?,26?,30?,32-/m1/s1.

What are the key properties of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide has a molecular weight of 590.81 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(4-fluorobenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide is sourced from PubChem (CID 23995677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).