[[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate

C30H29F3N8O7 — CID 141265059

About [[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate

[[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 141265059) has the molecular formula C30H29F3N8O7 and a molecular weight of 670.61 g/mol. Its IUPAC name is [[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 141265059
• Molecular Formula: C30H29F3N8O7
• Molecular Weight: 670.61 g/mol
• Exact Mass: 670.21
• IUPAC Name: [[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate
• SMILES: [H]/N=C(\N)c1ccc(NC(c2ccc(OCC(=O)N(C)C)c(OC)c2)c2nn(-c3ccccc3C(=O)NOC(=O)C(F)(F)F)c(=O)[nH]2)cc1
• InChI: InChI=1S/C30H29F3N8O7/c1-40(2)23(42)15-47-21-13-10-17(14-22(21)46-3)24(36-18-11-8-16(9-12-18)25(34)35)26-37-29(45)41(38-26)20-7-5-4-6-19(20)27(43)39-48-28(44)30(31,32)33/h4-14,24,36H,15H2,1-3H3,(H3,34,35)(H,39,43)(H,37,38,45)
• InChIKey: KTXNXXFWTCHZAZ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 206.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.61
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate (CID 141265059) is [[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc(NC(c2ccc(OCC(=O)N(C)C)c(OC)c2)c2nn(-c3ccccc3C(=O)NOC(=O)C(F)(F)F)c(=O)[nH]2)cc1.

What is the InChIKey of [[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is KTXNXXFWTCHZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O7/c1-40(2)23(42)15-47-21-13-10-17(14-22(21)46-3)24(36-18-11-8-16(9-12-18)25(34)35)26-37-29(45)41(38-26)20-7-5-4-6-19(20)27(43)39-48-28(44)30(31,32)33/h4-14,24,36H,15H2,1-3H3,(H3,34,35)(H,39,43)(H,37,38,45).

What are the key properties of [[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate?

[[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 670.61 g/mol, XLogP of 2.27, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141265059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).