N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid

C17H34BF3N6O3 — CID 140900639

About N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid

N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid (PubChem CID 140900639) has the molecular formula C17H34BF3N6O3 and a molecular weight of 438.30 g/mol. Its IUPAC name is N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid.

Molecular Properties

• Compound Name: N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid
• PubChem CID: 140900639
• Molecular Formula: C17H34BF3N6O3
• Molecular Weight: 438.30 g/mol
• Exact Mass: 438.27
• IUPAC Name: N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid
• SMILES: CB(O)N(C)CCNC1CC(C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
• InChI: InChI=1S/C17H34BF3N6O3/c1-11-10-14(22-8-9-27(3)18(2)29)25-15(23-11)26-16(28)24-12-4-6-13(7-5-12)30-17(19,20)21/h11-15,22-23,25,29H,4-10H2,1-3H3,(H2,24,26,28)
• InChIKey: WUGYRSXSBKAXGR-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 109.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.30
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid?

The IUPAC name of N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid (CID 140900639) is N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid.

What is the SMILES notation for N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid?

The canonical SMILES for N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid is CB(O)N(C)CCNC1CC(C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.

What is the InChIKey of N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid?

The InChIKey is WUGYRSXSBKAXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34BF3N6O3/c1-11-10-14(22-8-9-27(3)18(2)29)25-15(23-11)26-16(28)24-12-4-6-13(7-5-12)30-17(19,20)21/h11-15,22-23,25,29H,4-10H2,1-3H3,(H2,24,26,28).

What are the key properties of N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid?

N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid has a molecular weight of 438.30 g/mol, XLogP of 0.35, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid is sourced from PubChem (CID 140900639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).