tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

C33H43ClF3N9O6 — CID 166140610

IUPACtert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)CN1CCN(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c(CC)c(N4CCN(C(=O)OC(C)(C)C)CC4)c(=O)n3n2)CC1
InChIInChI=1S/C33H43ClF3N9O6/c1-6-24-27(42-14-16-44(17-15-42)31(50)52-32(3,4)5)28(49)46-30(39-29(40-46)43-12-10-41(11-13-43)20-26(48)51-7-2)45(24)19-25(47)38-23-9-8-21(18-22(23)34)33(35,36)37/h8-9,18H,6-7,10-17,19-20H2,1-5H3,(H,38,47)
InChIKeyHXHPIGDRRQWMII-UHFFFAOYSA-N
MW754.21 g/mol
LogP3.51
Rot. Bonds9

About tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 166140610) has the molecular formula C33H43ClF3N9O6 and a molecular weight of 754.21 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID166140610
Molecular FormulaC33H43ClF3N9O6
Molecular Weight754.21 g/mol
Exact Mass753.30
IUPAC Nametert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)CN1CCN(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c(CC)c(N4CCN(C(=O)OC(C)(C)C)CC4)c(=O)n3n2)CC1
InChIInChI=1S/C33H43ClF3N9O6/c1-6-24-27(42-14-16-44(17-15-42)31(50)52-32(3,4)5)28(49)46-30(39-29(40-46)43-12-10-41(11-13-43)20-26(48)51-7-2)45(24)19-25(47)38-23-9-8-21(18-22(23)34)33(35,36)37/h8-9,18H,6-7,10-17,19-20H2,1-5H3,(H,38,47)
InChIKeyHXHPIGDRRQWMII-UHFFFAOYSA-N
XLogP3.51
TPSA146.85 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 172560391
tert-butyl 4-[5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140956
tert-butyl 4-[2-[4-(difluoromethylidene)piperidin-1-yl]-5-ethyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 178071637
tert-butyl 4-[2-bromo-4-[2-[2-chloro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 176994295
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 172560393
tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140659
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 177160034
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(4-fluoro-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140686
tert-butyl 4-[4-[2-[2-chloro-5-fluoro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140725
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177031298
tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate
CID 172629418
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (CID 166140610) is tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is CCOC(=O)CN1CCN(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c(CC)c(N4CCN(C(=O)OC(C)(C)C)CC4)c(=O)n3n2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is HXHPIGDRRQWMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClF3N9O6/c1-6-24-27(42-14-16-44(17-15-42)31(50)52-32(3,4)5)28(49)46-30(39-29(40-46)43-12-10-41(11-13-43)20-26(48)51-7-2)45(24)19-25(47)38-23-9-8-21(18-22(23)34)33(35,36)37/h8-9,18H,6-7,10-17,19-20H2,1-5H3,(H,38,47).
What are the key properties of tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 754.21 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166140610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).