tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

C26H31F2N3O4 — CID 140823909

About tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (PubChem CID 140823909) has the molecular formula C26H31F2N3O4 and a molecular weight of 487.55 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
• PubChem CID: 140823909
• Molecular Formula: C26H31F2N3O4
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.23
• IUPAC Name: tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
• SMILES: C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C26H31F2N3O4/c1-8-15-31(16-17-9-11-18(27)12-10-17)20-14-13-19(29-23(32)34-25(2,3)4)22(21(20)28)30-24(33)35-26(5,6)7/h1,9-14H,15-16H2,2-7H3,(H,29,32)(H,30,33)
• InChIKey: LAEOGTNEDHCGIB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (CID 140823909) is tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c1F.

What is the InChIKey of tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

The InChIKey is LAEOGTNEDHCGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O4/c1-8-15-31(16-17-9-11-18(27)12-10-17)20-14-13-19(29-23(32)34-25(2,3)4)22(21(20)28)30-24(33)35-26(5,6)7/h1,9-14H,15-16H2,2-7H3,(H,29,32)(H,30,33).

What are the key properties of tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?

tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate has a molecular weight of 487.55 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 140823909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).