tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate

C27H32F3N3O4 — CID 70837270

About tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate (PubChem CID 70837270) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate
• PubChem CID: 70837270
• Molecular Formula: C27H32F3N3O4
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.23
• IUPAC Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H32F3N3O4/c1-25(2,3)36-23(34)31-22(32-24(35)37-26(4,5)6)33-16-15-17-9-7-8-10-20(17)21(33)18-11-13-19(14-12-18)27(28,29)30/h7-14,21H,15-16H2,1-6H3,(H,31,32,34,35)
• InChIKey: ILSYNCMKDHXXEI-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate (CID 70837270) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate?

The InChIKey is ILSYNCMKDHXXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-25(2,3)36-23(34)31-22(32-24(35)37-26(4,5)6)33-16-15-17-9-7-8-10-20(17)21(33)18-11-13-19(14-12-18)27(28,29)30/h7-14,21H,15-16H2,1-6H3,(H,31,32,34,35).

What are the key properties of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate?

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate has a molecular weight of 519.56 g/mol, XLogP of 6.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate is sourced from PubChem (CID 70837270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).