tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate

C35H50F2N8O4 — CID 177045330

About tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate

tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate (PubChem CID 177045330) has the molecular formula C35H50F2N8O4 and a molecular weight of 684.83 g/mol. Its IUPAC name is tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
• PubChem CID: 177045330
• Molecular Formula: C35H50F2N8O4
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.39
• IUPAC Name: tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
• SMILES: CN(Cc1cccc(F)c1)c1nc(N(C)Cc2cccc(F)c2)nc(N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C35H50F2N8O4/c1-34(2,3)48-32(46)38-17-11-19-45(20-12-18-39-33(47)49-35(4,5)6)31-41-29(43(7)23-25-13-9-15-27(36)21-25)40-30(42-31)44(8)24-26-14-10-16-28(37)22-26/h9-10,13-16,21-22H,11-12,17-20,23-24H2,1-8H3,(H,38,46)(H,39,47)
• InChIKey: NFJDBXRLHKPZEX-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate (CID 177045330) is tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate is CN(Cc1cccc(F)c1)c1nc(N(C)Cc2cccc(F)c2)nc(N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate?

The InChIKey is NFJDBXRLHKPZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50F2N8O4/c1-34(2,3)48-32(46)38-17-11-19-45(20-12-18-39-33(47)49-35(4,5)6)31-41-29(43(7)23-25-13-9-15-27(36)21-25)40-30(42-31)44(8)24-26-14-10-16-28(37)22-26/h9-10,13-16,21-22H,11-12,17-20,23-24H2,1-8H3,(H,38,46)(H,39,47).

What are the key properties of tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate?

tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate has a molecular weight of 684.83 g/mol, XLogP of 6.06, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate is sourced from PubChem (CID 177045330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).