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

C28H31BrF4N6O4 — CID 177162310

IUPACtert-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
SMILESCc1cc(C(F)(F)F)ccc1NC(=O)Cn1c2c(c(=O)n3nc(Br)nc13)C1(CCN(C(=O)OC(C)(C)C)CC1F)CC2C
InChIInChI=1S/C28H31BrF4N6O4/c1-14-10-16(28(31,32)33)6-7-17(14)34-19(40)13-38-21-15(2)11-27(20(21)22(41)39-24(38)35-23(29)36-39)8-9-37(12-18(27)30)25(42)43-26(3,4)5/h6-7,10,15,18H,8-9,11-13H2,1-5H3,(H,34,40)
InChIKeyPXXFNGVZYCSTIK-UHFFFAOYSA-N
MW671.49 g/mol
LogP5.34
Rot. Bonds3

About 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

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 (PubChem CID 177162310) has the molecular formula C28H31BrF4N6O4 and a molecular weight of 671.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID177162310
Molecular FormulaC28H31BrF4N6O4
Molecular Weight671.49 g/mol
Exact Mass670.15
IUPAC Nametert-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
SMILESCc1cc(C(F)(F)F)ccc1NC(=O)Cn1c2c(c(=O)n3nc(Br)nc13)C1(CCN(C(=O)OC(C)(C)C)CC1F)CC2C
InChIInChI=1S/C28H31BrF4N6O4/c1-14-10-16(28(31,32)33)6-7-17(14)34-19(40)13-38-21-15(2)11-27(20(21)22(41)39-24(38)35-23(29)36-39)8-9-37(12-18(27)30)25(42)43-26(3,4)5/h6-7,10,15,18H,8-9,11-13H2,1-5H3,(H,34,40)
InChIKeyPXXFNGVZYCSTIK-UHFFFAOYSA-N
XLogP5.34
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-(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 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 (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 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-[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-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 (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate
CID 177162442
2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 176830201
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(F)(F)F)ccc1NC(=O)Cn1c2c(c(=O)n3nc(Br)nc13)C1(CCN(C(=O)OC(C)(C)C)CC1F)CC2C.
What is the InChIKey of 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?
The InChIKey is PXXFNGVZYCSTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrF4N6O4/c1-14-10-16(28(31,32)33)6-7-17(14)34-19(40)13-38-21-15(2)11-27(20(21)22(41)39-24(38)35-23(29)36-39)8-9-37(12-18(27)30)25(42)43-26(3,4)5/h6-7,10,15,18H,8-9,11-13H2,1-5H3,(H,34,40).
What are the key properties of 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?
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 has a molecular weight of 671.49 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177162310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).