(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide

C32H40FN5O2S — CID 23819346

About (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (PubChem CID 23819346) has the molecular formula C32H40FN5O2S and a molecular weight of 577.77 g/mol. Its IUPAC name is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
• PubChem CID: 23819346
• Molecular Formula: C32H40FN5O2S
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.29
• IUPAC Name: (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
• SMILES: NCC1CCC(CNC(=O)[C@H]2CC(N(Cc3ccc(F)cc3)Cc3cccs3)CCN2C(=O)c2cccnc2)CC1
• InChI: InChI=1S/C32H40FN5O2S/c33-27-11-9-25(10-12-27)21-37(22-29-4-2-16-41-29)28-13-15-38(32(40)26-3-1-14-35-20-26)30(17-28)31(39)36-19-24-7-5-23(18-34)6-8-24/h1-4,9-12,14,16,20,23-24,28,30H,5-8,13,15,17-19,21-22,34H2,(H,36,39)/t23?,24?,28?,30-/m1/s1
• InChIKey: LKSXGFMNABYPLL-WMWPAMEASA-N
• XLogP: 4.84
• TPSA: 91.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?

The IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (CID 23819346) is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is NCC1CCC(CNC(=O)[C@H]2CC(N(Cc3ccc(F)cc3)Cc3cccs3)CCN2C(=O)c2cccnc2)CC1.

What is the InChIKey of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?

The InChIKey is LKSXGFMNABYPLL-WMWPAMEASA-N. The full InChI is InChI=1S/C32H40FN5O2S/c33-27-11-9-25(10-12-27)21-37(22-29-4-2-16-41-29)28-13-15-38(32(40)26-3-1-14-35-20-26)30(17-28)31(39)36-19-24-7-5-23(18-34)6-8-24/h1-4,9-12,14,16,20,23-24,28,30H,5-8,13,15,17-19,21-22,34H2,(H,36,39)/t23?,24?,28?,30-/m1/s1.

What are the key properties of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide has a molecular weight of 577.77 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 23819346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).