3-[[2-[[4-chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide

C16H28ClF3N6O2 — CID 140900569

About 3-[[2-[[4-chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide

3-[[2-[[4-chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide (PubChem CID 140900569) has the molecular formula C16H28ClF3N6O2 and a molecular weight of 428.89 g/mol. Its IUPAC name is 3-[[2-[[4-chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide.

Molecular Properties

• Compound Name: 3-[[2-[[4-chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
• PubChem CID: 140900569
• Molecular Formula: C16H28ClF3N6O2
• Molecular Weight: 428.89 g/mol
• Exact Mass: 428.19
• IUPAC Name: 3-[[2-[[4-chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
• SMILES: CC1CC(NCCC(N)=O)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
• InChI: InChI=1S/C16H28ClF3N6O2/c1-8-6-13(22-5-4-12(21)27)25-14(23-8)26-15(28)24-9-2-3-11(17)10(7-9)16(18,19)20/h8-11,13-14,22-23,25H,2-7H2,1H3,(H2,21,27)(H2,24,26,28)
• InChIKey: JGYXDOGMVZWLSV-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 120.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.89
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[[4-chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide (CID 140900569) is 3-[[2-[[4-chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide.

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

The canonical SMILES for 3-[[2-[[4-chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide is CC1CC(NCCC(N)=O)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1.

What is the InChIKey of 3-[[2-[[4-chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide?

The InChIKey is JGYXDOGMVZWLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClF3N6O2/c1-8-6-13(22-5-4-12(21)27)25-14(23-8)26-15(28)24-9-2-3-11(17)10(7-9)16(18,19)20/h8-11,13-14,22-23,25H,2-7H2,1H3,(H2,21,27)(H2,24,26,28).

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

3-[[2-[[4-chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide has a molecular weight of 428.89 g/mol, XLogP of 0.67, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide is sourced from PubChem (CID 140900569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).