ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate

C33H37ClF3N7O6 — CID 158098772

IUPACethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate
SMILESCCOC(=O)[C@H](CCCCC(=O)C(=O)N(C)C)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C33H37ClF3N7O6/c1-4-49-28(48)24(7-5-6-8-25(45)27(47)44(2)3)39-26(46)20-9-15-23(16-10-20)38-29-40-30(42-31(41-29)50-19-33(35,36)37)43-32(17-18-32)21-11-13-22(34)14-12-21/h9-16,24H,4-8,17-19H2,1-3H3,(H,39,46)(H2,38,40,41,42,43)/t24-/m0/s1
InChIKeyFOZOKWWJMQXCCH-DEOSSOPVSA-N
MW720.15 g/mol
LogP5.19
Rot. Bonds17

About ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate

ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate (PubChem CID 158098772) has the molecular formula C33H37ClF3N7O6 and a molecular weight of 720.15 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate
PubChem CID158098772
Molecular FormulaC33H37ClF3N7O6
Molecular Weight720.15 g/mol
Exact Mass719.24
IUPAC Nameethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate
SMILESCCOC(=O)[C@H](CCCCC(=O)C(=O)N(C)C)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C33H37ClF3N7O6/c1-4-49-28(48)24(7-5-6-8-25(45)27(47)44(2)3)39-26(46)20-9-15-23(16-10-20)38-29-40-30(42-31(41-29)50-19-33(35,36)37)43-32(17-18-32)21-11-13-22(34)14-12-21/h9-16,24H,4-8,17-19H2,1-3H3,(H,39,46)(H2,38,40,41,42,43)/t24-/m0/s1
InChIKeyFOZOKWWJMQXCCH-DEOSSOPVSA-N
XLogP5.19
TPSA164.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.15
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate?
The IUPAC name of ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate (CID 158098772) is ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate?
The canonical SMILES for ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate is CCOC(=O)[C@H](CCCCC(=O)C(=O)N(C)C)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate?
The InChIKey is FOZOKWWJMQXCCH-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H37ClF3N7O6/c1-4-49-28(48)24(7-5-6-8-25(45)27(47)44(2)3)39-26(46)20-9-15-23(16-10-20)38-29-40-30(42-31(41-29)50-19-33(35,36)37)43-32(17-18-32)21-11-13-22(34)14-12-21/h9-16,24H,4-8,17-19H2,1-3H3,(H,39,46)(H2,38,40,41,42,43)/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate?
ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate has a molecular weight of 720.15 g/mol, XLogP of 5.19, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-8-(dimethylamino)-7,8-dioxooctanoate is sourced from PubChem (CID 158098772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).