tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate

C38H44F3N3O8 — CID 118045245

About tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate

tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118045245) has the molecular formula C38H44F3N3O8 and a molecular weight of 727.78 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate
• PubChem CID: 118045245
• Molecular Formula: C38H44F3N3O8
• Molecular Weight: 727.78 g/mol
• Exact Mass: 727.31
• IUPAC Name: tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(OC(=O)c4ccccc4)C(F)(F)C3)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1F
• InChI: InChI=1S/C38H44F3N3O8/c1-35(2,3)50-32(46)25-17-15-23(19-26(25)39)29-30(44(33(47)51-36(4,5)6)34(48)52-37(7,8)9)42-21-27(43-29)24-16-18-28(38(40,41)20-24)49-31(45)22-13-11-10-12-14-22/h10-15,17,19,21,24,28H,16,18,20H2,1-9H3
• InChIKey: CHUIJDOYZRMWTI-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 134.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.78
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate?

The IUPAC name of tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate (CID 118045245) is tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate.

What is the SMILES notation for tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate?

The canonical SMILES for tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2nc(C3CCC(OC(=O)c4ccccc4)C(F)(F)C3)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1F.

What is the InChIKey of tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate?

The InChIKey is CHUIJDOYZRMWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3N3O8/c1-35(2,3)50-32(46)25-17-15-23(19-26(25)39)29-30(44(33(47)51-36(4,5)6)34(48)52-37(7,8)9)42-21-27(43-29)24-16-18-28(38(40,41)20-24)49-31(45)22-13-11-10-12-14-22/h10-15,17,19,21,24,28H,16,18,20H2,1-9H3.

What are the key properties of tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate?

tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 727.78 g/mol, XLogP of 9.04, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-(4-benzoyloxy-3,3-difluorocyclohexyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118045245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).