tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate

C30H36BrF3N6O4 — CID 177162744

IUPACtert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate
SMILESCc1cc(C(F)(F)F)cc(C)c1NC(=O)Cn1c2c(c(=O)n3nc(Br)nc13)C1(CCN(C(=O)OC(C)(C)C)CC1)C(C)CC2
InChIInChI=1S/C30H36BrF3N6O4/c1-16-13-19(30(32,33)34)14-17(2)23(16)35-21(41)15-39-20-8-7-18(3)29(22(20)24(42)40-26(39)36-25(31)37-40)9-11-38(12-10-29)27(43)44-28(4,5)6/h13-14,18H,7-12,15H2,1-6H3,(H,35,41)
InChIKeyVHHDDYDDORZUFB-UHFFFAOYSA-N
MW681.55 g/mol
LogP5.78
Rot. Bonds3

About tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate

tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate (PubChem CID 177162744) has the molecular formula C30H36BrF3N6O4 and a molecular weight of 681.55 g/mol. Its IUPAC name is tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate
PubChem CID177162744
Molecular FormulaC30H36BrF3N6O4
Molecular Weight681.55 g/mol
Exact Mass680.19
IUPAC Nametert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate
SMILESCc1cc(C(F)(F)F)cc(C)c1NC(=O)Cn1c2c(c(=O)n3nc(Br)nc13)C1(CCN(C(=O)OC(C)(C)C)CC1)C(C)CC2
InChIInChI=1S/C30H36BrF3N6O4/c1-16-13-19(30(32,33)34)14-17(2)23(16)35-21(41)15-39-20-8-7-18(3)29(22(20)24(42)40-26(39)36-25(31)37-40)9-11-38(12-10-29)27(43)44-28(4,5)6/h13-14,18H,7-12,15H2,1-6H3,(H,35,41)
InChIKeyVHHDDYDDORZUFB-UHFFFAOYSA-N
XLogP5.78
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

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 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
[(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 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-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 176830097
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
tert-butyl 5-bromo-8-(2-ethoxy-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 177161666
tert-butyl 4-[2-bromo-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;tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 175813682
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 (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate
CID 176829952
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3'R,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-3'-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177162101
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
2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane
CID 177162299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate (CID 177162744) is tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate is Cc1cc(C(F)(F)F)cc(C)c1NC(=O)Cn1c2c(c(=O)n3nc(Br)nc13)C1(CCN(C(=O)OC(C)(C)C)CC1)C(C)CC2.
What is the InChIKey of tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate?
The InChIKey is VHHDDYDDORZUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrF3N6O4/c1-16-13-19(30(32,33)34)14-17(2)23(16)35-21(41)15-39-20-8-7-18(3)29(22(20)24(42)40-26(39)36-25(31)37-40)9-11-38(12-10-29)27(43)44-28(4,5)6/h13-14,18H,7-12,15H2,1-6H3,(H,35,41).
What are the key properties of tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate?
tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate has a molecular weight of 681.55 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 177162744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).