N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide

C23H28F5N4O2P — CID 134423154

About N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide

N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 134423154) has the molecular formula C23H28F5N4O2P and a molecular weight of 518.47 g/mol. Its IUPAC name is N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 134423154
• Molecular Formula: C23H28F5N4O2P
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.19
• IUPAC Name: N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide
• SMILES: N#CC1CCN(CC(=O)N2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)P)c3)CC2)CC1
• InChI: InChI=1S/C23H28F5N4O2P/c24-22(25,26)18-9-17(10-19(11-18)23(27,28)35)21(34)30-13-16-3-7-32(8-4-16)20(33)14-31-5-1-15(12-29)2-6-31/h9-11,15-16H,1-8,13-14,35H2,(H,30,34)
• InChIKey: RNETWRFMTTXOOU-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide (CID 134423154) is N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide is N#CC1CCN(CC(=O)N2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)P)c3)CC2)CC1.

What is the InChIKey of N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide?

The InChIKey is RNETWRFMTTXOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F5N4O2P/c24-22(25,26)18-9-17(10-19(11-18)23(27,28)35)21(34)30-13-16-3-7-32(8-4-16)20(33)14-31-5-1-15(12-29)2-6-31/h9-11,15-16H,1-8,13-14,35H2,(H,30,34).

What are the key properties of N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide?

N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 518.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 134423154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).