5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide

C27H31F3N4O6S — CID 123299446

About 5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide

5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide (PubChem CID 123299446) has the molecular formula C27H31F3N4O6S and a molecular weight of 596.63 g/mol. Its IUPAC name is 5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: 5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
• PubChem CID: 123299446
• Molecular Formula: C27H31F3N4O6S
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.19
• IUPAC Name: 5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
• SMILES: [H]/N=C/C(CNC1CS(=O)(=O)C1)c1ccc(OC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)c(C(N)=O)c1
• InChI: InChI=1S/C27H31F3N4O6S/c28-27(29,30)40-22-4-1-17(2-5-22)11-25(35)34-9-7-21(8-10-34)39-24-6-3-18(12-23(24)26(32)36)19(13-31)14-33-20-15-41(37,38)16-20/h1-6,12-13,19-21,31,33H,7-11,14-16H2,(H2,32,36)/b31-13+
• InChIKey: RGIBUUDBZUXUMF-IURWMYGYSA-N
• XLogP: 2.42
• TPSA: 151.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?

The IUPAC name of 5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide (CID 123299446) is 5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide.

What is the SMILES notation for 5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?

The canonical SMILES for 5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide is [H]/N=C/C(CNC1CS(=O)(=O)C1)c1ccc(OC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)c(C(N)=O)c1.

What is the InChIKey of 5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?

The InChIKey is RGIBUUDBZUXUMF-IURWMYGYSA-N. The full InChI is InChI=1S/C27H31F3N4O6S/c28-27(29,30)40-22-4-1-17(2-5-22)11-25(35)34-9-7-21(8-10-34)39-24-6-3-18(12-23(24)26(32)36)19(13-31)14-33-20-15-41(37,38)16-20/h1-6,12-13,19-21,31,33H,7-11,14-16H2,(H2,32,36)/b31-13+.

What are the key properties of 5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?

5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide has a molecular weight of 596.63 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 123299446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).