tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate

C28H33BrClF3N6O4 — CID 176672328

IUPACtert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC1=C(C(=O)n2nc(Br)nc2NCC(=O)Nc2ccc(C(F)(F)F)cc2Cl)C2(CCN(C(=O)OC(C)(C)C)CC2)CC1C
InChIInChI=1S/C28H33BrClF3N6O4/c1-15-13-27(8-10-38(11-9-27)25(42)43-26(3,4)5)21(16(15)2)22(41)39-24(36-23(29)37-39)34-14-20(40)35-19-7-6-17(12-18(19)30)28(31,32)33/h6-7,12,15H,8-11,13-14H2,1-5H3,(H,35,40)(H,34,36,37)
InChIKeyFIKVQSKIQKVUHG-UHFFFAOYSA-N
MW689.96 g/mol
LogP6.78
Rot. Bonds5

About tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 176672328) has the molecular formula C28H33BrClF3N6O4 and a molecular weight of 689.96 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID176672328
Molecular FormulaC28H33BrClF3N6O4
Molecular Weight689.96 g/mol
Exact Mass688.14
IUPAC Nametert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC1=C(C(=O)n2nc(Br)nc2NCC(=O)Nc2ccc(C(F)(F)F)cc2Cl)C2(CCN(C(=O)OC(C)(C)C)CC2)CC1C
InChIInChI=1S/C28H33BrClF3N6O4/c1-15-13-27(8-10-38(11-9-27)25(42)43-26(3,4)5)21(16(15)2)22(41)39-24(36-23(29)37-39)34-14-20(40)35-19-7-6-17(12-18(19)30)28(31,32)33/h6-7,12,15H,8-11,13-14H2,1-5H3,(H,35,40)(H,34,36,37)
InChIKeyFIKVQSKIQKVUHG-UHFFFAOYSA-N
XLogP6.78
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.96
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium
CID 178108293
tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate
CID 177162960
tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate
CID 178108234
tert-butyl 11-bromo-3'-fluoro-6-methyl-8-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate
CID 177162310
tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 167460138
tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 167459869
tert-butyl 4-[[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]methyl]piperazine-1-carboxylate
CID 167459793
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 (3R)-4-[2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-(2-bromo-5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-methylpiperazine-1-carboxylate
CID 175813747
tert-butyl 2-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174241316
tert-butyl 3-[[2-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methyl]azetidine-1-carboxylate
CID 167459808
tert-butyl (10S,12R)-5-bromo-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
CID 176829595

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate (CID 176672328) is tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate is CC1=C(C(=O)n2nc(Br)nc2NCC(=O)Nc2ccc(C(F)(F)F)cc2Cl)C2(CCN(C(=O)OC(C)(C)C)CC2)CC1C.
What is the InChIKey of tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is FIKVQSKIQKVUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrClF3N6O4/c1-15-13-27(8-10-38(11-9-27)25(42)43-26(3,4)5)21(16(15)2)22(41)39-24(36-23(29)37-39)34-14-20(40)35-19-7-6-17(12-18(19)30)28(31,32)33/h6-7,12,15H,8-11,13-14H2,1-5H3,(H,35,40)(H,34,36,37).
What are the key properties of tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 689.96 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 176672328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).