tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate

C24H39F3N6O4 — CID 134297524

About tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate

tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate (PubChem CID 134297524) has the molecular formula C24H39F3N6O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate
• PubChem CID: 134297524
• Molecular Formula: C24H39F3N6O4
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.30
• IUPAC Name: tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate
• SMILES: CC(C)C1CC(NCCCN(C)C(=O)OC(C)(C)C)NC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)N1
• InChI: InChI=1S/C24H39F3N6O4/c1-15(2)18-14-19(28-12-7-13-33(6)22(35)37-23(3,4)5)31-20(30-18)32-21(34)29-16-8-10-17(11-9-16)36-24(25,26)27/h8-11,15,18-20,28,30-31H,7,12-14H2,1-6H3,(H2,29,32,34)
• InChIKey: RGUPZDQIPXLQBH-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 115.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate (CID 134297524) is tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate is CC(C)C1CC(NCCCN(C)C(=O)OC(C)(C)C)NC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)N1.

What is the InChIKey of tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate?

The InChIKey is RGUPZDQIPXLQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F3N6O4/c1-15(2)18-14-19(28-12-7-13-33(6)22(35)37-23(3,4)5)31-20(30-18)32-21(34)29-16-8-10-17(11-9-16)36-24(25,26)27/h8-11,15,18-20,28,30-31H,7,12-14H2,1-6H3,(H2,29,32,34).

What are the key properties of tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate?

tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate has a molecular weight of 532.61 g/mol, XLogP of 3.77, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate is sourced from PubChem (CID 134297524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).