12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

C27H37F3N6O7 — CID 91311261

About 12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 91311261) has the molecular formula C27H37F3N6O7 and a molecular weight of 614.62 g/mol. Its IUPAC name is 12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

Molecular Properties

• Compound Name: 12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
• PubChem CID: 91311261
• Molecular Formula: C27H37F3N6O7
• Molecular Weight: 614.62 g/mol
• Exact Mass: 614.27
• IUPAC Name: 12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
• SMILES: O=C1NCCCCC(C(=O)NCC(=O)N2CCNCC2)NC(=O)C(c2ccccc2C(F)(F)F)C(C(=O)NO)CCCO1
• InChI: InChI=1S/C27H37F3N6O7/c28-27(29,30)19-8-2-1-6-17(19)22-18(23(38)35-42)7-5-15-43-26(41)32-10-4-3-9-20(34-25(22)40)24(39)33-16-21(37)36-13-11-31-12-14-36/h1-2,6,8,18,20,22,31,42H,3-5,7,9-16H2,(H,32,41)(H,33,39)(H,34,40)(H,35,38)
• InChIKey: FKNBHZISLKZQGO-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 178.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?

The IUPAC name of 12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 91311261) is 12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

What is the SMILES notation for 12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?

The canonical SMILES for 12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is O=C1NCCCCC(C(=O)NCC(=O)N2CCNCC2)NC(=O)C(c2ccccc2C(F)(F)F)C(C(=O)NO)CCCO1.

What is the InChIKey of 12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?

The InChIKey is FKNBHZISLKZQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N6O7/c28-27(29,30)19-8-2-1-6-17(19)22-18(23(38)35-42)7-5-15-43-26(41)32-10-4-3-9-20(34-25(22)40)24(39)33-16-21(37)36-13-11-31-12-14-36/h1-2,6,8,18,20,22,31,42H,3-5,7,9-16H2,(H,32,41)(H,33,39)(H,34,40)(H,35,38).

What are the key properties of 12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?

12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 614.62 g/mol, XLogP of 0.63, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[2-(trifluoromethyl)phenyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 91311261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).