methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate

C34H32ClF3N8O6 — CID 160731345

About methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate

methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate (PubChem CID 160731345) has the molecular formula C34H32ClF3N8O6 and a molecular weight of 741.13 g/mol. Its IUPAC name is methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate
• PubChem CID: 160731345
• Molecular Formula: C34H32ClF3N8O6
• Molecular Weight: 741.13 g/mol
• Exact Mass: 740.21
• IUPAC Name: methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate
• SMILES: COC(=O)[C@H](CCNC(=O)C(=O)Cc1cccnc1)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C34H32ClF3N8O6/c1-51-29(50)25(12-16-40-28(49)26(47)17-20-3-2-15-39-18-20)42-27(48)21-4-10-24(11-5-21)41-30-43-31(45-32(44-30)52-19-34(36,37)38)46-33(13-14-33)22-6-8-23(35)9-7-22/h2-11,15,18,25H,12-14,16-17,19H2,1H3,(H,40,49)(H,42,48)(H2,41,43,44,45,46)/t25-/m0/s1
• InChIKey: RUJOKSUEJGTKHZ-VWLOTQADSA-N
• XLogP: 4.30
• TPSA: 186.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.13
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate?

The IUPAC name of methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate (CID 160731345) is methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate.

What is the SMILES notation for methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate?

The canonical SMILES for methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate is COC(=O)[C@H](CCNC(=O)C(=O)Cc1cccnc1)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate?

The InChIKey is RUJOKSUEJGTKHZ-VWLOTQADSA-N. The full InChI is InChI=1S/C34H32ClF3N8O6/c1-51-29(50)25(12-16-40-28(49)26(47)17-20-3-2-15-39-18-20)42-27(48)21-4-10-24(11-5-21)41-30-43-31(45-32(44-30)52-19-34(36,37)38)46-33(13-14-33)22-6-8-23(35)9-7-22/h2-11,15,18,25H,12-14,16-17,19H2,1H3,(H,40,49)(H,42,48)(H2,41,43,44,45,46)/t25-/m0/s1.

What are the key properties of methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate?

methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate has a molecular weight of 741.13 g/mol, XLogP of 4.30, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-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-pyridin-3-ylpropanoyl)amino]butanoate is sourced from PubChem (CID 160731345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).