[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium

C23H25F3N5O3+ — CID 56976785

About [4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium

[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium (PubChem CID 56976785) has the molecular formula C23H25F3N5O3+ and a molecular weight of 476.48 g/mol. Its IUPAC name is [4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium.

Molecular Properties

• Compound Name: [4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium
• PubChem CID: 56976785
• Molecular Formula: C23H25F3N5O3+
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.19
• IUPAC Name: [4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium
• SMILES: [H]/N=C(\N)c1ccc(NCC#Cc2ccc([N+](CC(=O)O)(C(N)=O)C(C)C)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C23H24F3N5O3/c1-14(2)31(22(29)34,13-20(32)33)18-10-7-15(19(12-18)23(24,25)26)4-3-11-30-17-8-5-16(6-9-17)21(27)28/h5-10,12,14H,11,13H2,1-2H3,(H6-,27,28,29,30,32,33,34)/p+1
• InChIKey: DWEXQJWLYXSMMQ-UHFFFAOYSA-O
• XLogP: 3.33
• TPSA: 142.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium?

The IUPAC name of [4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium (CID 56976785) is [4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium.

What is the SMILES notation for [4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium?

The canonical SMILES for [4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium is [H]/N=C(\N)c1ccc(NCC#Cc2ccc([N+](CC(=O)O)(C(N)=O)C(C)C)cc2C(F)(F)F)cc1.

What is the InChIKey of [4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium?

The InChIKey is DWEXQJWLYXSMMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24F3N5O3/c1-14(2)31(22(29)34,13-20(32)33)18-10-7-15(19(12-18)23(24,25)26)4-3-11-30-17-8-5-16(6-9-17)21(27)28/h5-10,12,14H,11,13H2,1-2H3,(H6-,27,28,29,30,32,33,34)/p+1.

What are the key properties of [4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium?

[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium has a molecular weight of 476.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-carbamoyl-(carboxymethyl)-propan-2-ylazanium is sourced from PubChem (CID 56976785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).