tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate

C37H51F4N4O3P — CID 71083155

About tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate

tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate (PubChem CID 71083155) has the molecular formula C37H51F4N4O3P and a molecular weight of 706.81 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate
• PubChem CID: 71083155
• Molecular Formula: C37H51F4N4O3P
• Molecular Weight: 706.81 g/mol
• Exact Mass: 706.36
• IUPAC Name: tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(N2CCN(C3CCN(C(=O)c4cc(C(C)(F)F)cc(C(F)(F)P)c4)C(Cc4ccccc4)C3)CC2)CC1
• InChI: InChI=1S/C37H51F4N4O3P/c1-35(2,3)48-34(47)44-14-8-11-30(12-15-44)42-17-19-43(20-18-42)31-13-16-45(32(25-31)21-26-9-6-5-7-10-26)33(46)27-22-28(36(4,38)39)24-29(23-27)37(40,41)49/h5-7,9-10,22-24,30-32H,8,11-21,25,49H2,1-4H3
• InChIKey: SMUXIDJTZSLKST-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.81
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate (CID 71083155) is tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N2CCN(C3CCN(C(=O)c4cc(C(C)(F)F)cc(C(F)(F)P)c4)C(Cc4ccccc4)C3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate?

The InChIKey is SMUXIDJTZSLKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F4N4O3P/c1-35(2,3)48-34(47)44-14-8-11-30(12-15-44)42-17-19-43(20-18-42)31-13-16-45(32(25-31)21-26-9-6-5-7-10-26)33(46)27-22-28(36(4,38)39)24-29(23-27)37(40,41)49/h5-7,9-10,22-24,30-32H,8,11-21,25,49H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate?

tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate has a molecular weight of 706.81 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-benzyl-1-[3-(1,1-difluoroethyl)-5-[difluoro(phosphanyl)methyl]benzoyl]piperidin-4-yl]piperazin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 71083155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).