N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide

C24H31F4N5O2 — CID 126625872

About N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 126625872) has the molecular formula C24H31F4N5O2 and a molecular weight of 497.54 g/mol. Its IUPAC name is N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 126625872
• Molecular Formula: C24H31F4N5O2
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.24
• IUPAC Name: N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
• SMILES: COc1ccc(C(N)CC(N)N/C(=N/CC(C)(C)C)NC(=O)c2ccc(C(F)(F)F)cc2)cc1F
• InChI: InChI=1S/C24H31F4N5O2/c1-23(2,3)13-31-22(33-21(34)14-5-8-16(9-6-14)24(26,27)28)32-20(30)12-18(29)15-7-10-19(35-4)17(25)11-15/h5-11,18,20H,12-13,29-30H2,1-4H3,(H2,31,32,33,34)
• InChIKey: AWNNENZMLJWNNI-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 114.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 126625872) is N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide is COc1ccc(C(N)CC(N)N/C(=N/CC(C)(C)C)NC(=O)c2ccc(C(F)(F)F)cc2)cc1F.

What is the InChIKey of N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?

The InChIKey is AWNNENZMLJWNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F4N5O2/c1-23(2,3)13-31-22(33-21(34)14-5-8-16(9-6-14)24(26,27)28)32-20(30)12-18(29)15-7-10-19(35-4)17(25)11-15/h5-11,18,20H,12-13,29-30H2,1-4H3,(H2,31,32,33,34).

What are the key properties of N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?

N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 497.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 126625872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).