(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid

C34H28ClF6N7O6 — CID 162170858

About (2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid

(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid (PubChem CID 162170858) has the molecular formula C34H28ClF6N7O6 and a molecular weight of 780.08 g/mol. Its IUPAC name is (2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid
• PubChem CID: 162170858
• Molecular Formula: C34H28ClF6N7O6
• Molecular Weight: 780.08 g/mol
• Exact Mass: 779.17
• IUPAC Name: (2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid
• SMILES: O=C(Cc1ccc(F)c(F)c1F)C(=O)NCC[C@@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O
• InChI: InChI=1S/C34H28ClF6N7O6/c35-20-6-4-19(5-7-20)33(12-13-33)48-31-45-30(46-32(47-31)54-16-34(39,40)41)43-21-8-1-17(2-9-21)27(50)44-23(29(52)53)11-14-42-28(51)24(49)15-18-3-10-22(36)26(38)25(18)37/h1-10,23H,11-16H2,(H,42,51)(H,44,50)(H,52,53)(H2,43,45,46,47,48)/t23-/m1/s1
• InChIKey: ZNTOKUFLNLKNPA-HSZRJFAPSA-N
• XLogP: 5.23
• TPSA: 184.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.08
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid?

The IUPAC name of (2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid (CID 162170858) is (2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid.

What is the SMILES notation for (2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid?

The canonical SMILES for (2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid is O=C(Cc1ccc(F)c(F)c1F)C(=O)NCC[C@@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid?

The InChIKey is ZNTOKUFLNLKNPA-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H28ClF6N7O6/c35-20-6-4-19(5-7-20)33(12-13-33)48-31-45-30(46-32(47-31)54-16-34(39,40)41)43-21-8-1-17(2-9-21)27(50)44-23(29(52)53)11-14-42-28(51)24(49)15-18-3-10-22(36)26(38)25(18)37/h1-10,23H,11-16H2,(H,42,51)(H,44,50)(H,52,53)(H2,43,45,46,47,48)/t23-/m1/s1.

What are the key properties of (2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid?

(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid has a molecular weight of 780.08 g/mol, XLogP of 5.23, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-4-[[2-oxo-3-(2,3,4-trifluorophenyl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 162170858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).