2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid

C29H29F3N8O3 — CID 143527217

About 2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid

2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid (PubChem CID 143527217) has the molecular formula C29H29F3N8O3 and a molecular weight of 594.60 g/mol. Its IUPAC name is 2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid
• PubChem CID: 143527217
• Molecular Formula: C29H29F3N8O3
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.23
• IUPAC Name: 2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid
• SMILES: [H]/N=C/c1ccc(NC(=O)c2cc3[nH]c(NC4=C(C(F)(F)F)CC=CC=C4)nc3cc2N2CCN(CC(=O)O)CC2)cc1N
• InChI: InChI=1S/C29H29F3N8O3/c30-29(31,32)20-4-2-1-3-5-22(20)36-28-37-23-13-19(27(43)35-18-7-6-17(15-33)21(34)12-18)25(14-24(23)38-28)40-10-8-39(9-11-40)16-26(41)42/h1-3,5-7,12-15,33H,4,8-11,16,34H2,(H,35,43)(H,41,42)(H2,36,37,38)/b33-15+
• InChIKey: RLOWSAOLFPTBRL-ROPCREHHSA-N
• XLogP: 4.35
• TPSA: 163.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid (CID 143527217) is 2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid is [H]/N=C/c1ccc(NC(=O)c2cc3[nH]c(NC4=C(C(F)(F)F)CC=CC=C4)nc3cc2N2CCN(CC(=O)O)CC2)cc1N.

What is the InChIKey of 2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid?

The InChIKey is RLOWSAOLFPTBRL-ROPCREHHSA-N. The full InChI is InChI=1S/C29H29F3N8O3/c30-29(31,32)20-4-2-1-3-5-22(20)36-28-37-23-13-19(27(43)35-18-7-6-17(15-33)21(34)12-18)25(14-24(23)38-28)40-10-8-39(9-11-40)16-26(41)42/h1-3,5-7,12-15,33H,4,8-11,16,34H2,(H,35,43)(H,41,42)(H2,36,37,38)/b33-15+.

What are the key properties of 2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid?

2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid has a molecular weight of 594.60 g/mol, XLogP of 4.35, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]amino]-1H-benzimidazol-5-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 143527217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).