(3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

C27H32N4O2 — CID 92593795

About (3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92593795) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 92593795
• Molecular Formula: C27H32N4O2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.25
• IUPAC Name: (3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: CCOc1ccc(CN2CCC[C@@](Cc3ccccc3-c3cncnc3)(C(=O)NC)C2)cc1
• InChI: InChI=1S/C27H32N4O2/c1-3-33-24-11-9-21(10-12-24)18-31-14-6-13-27(19-31,26(32)28-2)15-22-7-4-5-8-25(22)23-16-29-20-30-17-23/h4-5,7-12,16-17,20H,3,6,13-15,18-19H2,1-2H3,(H,28,32)/t27-/m0/s1
• InChIKey: XMTGHBCDYPKGGW-MHZLTWQESA-N
• XLogP: 4.11
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (CID 92593795) is (3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is CCOc1ccc(CN2CCC[C@@](Cc3ccccc3-c3cncnc3)(C(=O)NC)C2)cc1.

What is the InChIKey of (3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is XMTGHBCDYPKGGW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N4O2/c1-3-33-24-11-9-21(10-12-24)18-31-14-6-13-27(19-31,26(32)28-2)15-22-7-4-5-8-25(22)23-16-29-20-30-17-23/h4-5,7-12,16-17,20H,3,6,13-15,18-19H2,1-2H3,(H,28,32)/t27-/m0/s1.

What are the key properties of (3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

(3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92593795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).