1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea

C17H32ClF3N6O — CID 140900432

About 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea (PubChem CID 140900432) has the molecular formula C17H32ClF3N6O and a molecular weight of 428.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
• PubChem CID: 140900432
• Molecular Formula: C17H32ClF3N6O
• Molecular Weight: 428.93 g/mol
• Exact Mass: 428.23
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
• SMILES: CNCCCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
• InChI: InChI=1S/C17H32ClF3N6O/c1-10-8-14(23-7-3-6-22-2)26-15(24-10)27-16(28)25-11-4-5-13(18)12(9-11)17(19,20)21/h10-15,22-24,26H,3-9H2,1-2H3,(H2,25,27,28)
• InChIKey: NYMAFHYDHBSLBI-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 89.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.93
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea (CID 140900432) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea is CNCCCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea?

The InChIKey is NYMAFHYDHBSLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32ClF3N6O/c1-10-8-14(23-7-3-6-22-2)26-15(24-10)27-16(28)25-11-4-5-13(18)12(9-11)17(19,20)21/h10-15,22-24,26H,3-9H2,1-2H3,(H2,25,27,28).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea?

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea has a molecular weight of 428.93 g/mol, XLogP of 1.40, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).