2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

C20H17BrClF3N6O2S — CID 177161899

IUPAC2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c2c(c(=O)n3nc(Br)nc13)C1(CCNCC1)SC2)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H17BrClF3N6O2S/c21-17-28-18-30(8-14(32)27-12-2-1-10(7-11(12)22)20(23,24)25)13-9-34-19(3-5-26-6-4-19)15(13)16(33)31(18)29-17/h1-2,7,26H,3-6,8-9H2,(H,27,32)
InChIKeyZEAPXTKDFWTYKC-UHFFFAOYSA-N
MW577.81 g/mol
LogP3.79
Rot. Bonds3

About 2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 177161899) has the molecular formula C20H17BrClF3N6O2S and a molecular weight of 577.81 g/mol. Its IUPAC name is 2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID177161899
Molecular FormulaC20H17BrClF3N6O2S
Molecular Weight577.81 g/mol
Exact Mass576.00
IUPAC Name2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c2c(c(=O)n3nc(Br)nc13)C1(CCNCC1)SC2)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H17BrClF3N6O2S/c21-17-28-18-30(8-14(32)27-12-2-1-10(7-11(12)22)20(23,24)25)13-9-34-19(3-5-26-6-4-19)15(13)16(33)31(18)29-17/h1-2,7,26H,3-6,8-9H2,(H,27,32)
InChIKeyZEAPXTKDFWTYKC-UHFFFAOYSA-N
XLogP3.79
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.81
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-(11-bromo-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 177161954
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
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
[(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
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(3-methyloxetane-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177162466
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
2-[1'-benzoyl-11-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 176830226
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
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)-11-(4-methylsulfanylphenyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177162810
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
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-2-oxo-11-pyridin-3-ylspiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 176672320
2-[11-(4-acetylpiperazin-1-yl)-1'-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 177162394

Frequently Asked Questions

What is the IUPAC name of 2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 177161899) is 2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c2c(c(=O)n3nc(Br)nc13)C1(CCNCC1)SC2)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZEAPXTKDFWTYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClF3N6O2S/c21-17-28-18-30(8-14(32)27-12-2-1-10(7-11(12)22)20(23,24)25)13-9-34-19(3-5-26-6-4-19)15(13)16(33)31(18)29-17/h1-2,7,26H,3-6,8-9H2,(H,27,32).
What are the key properties of 2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 577.81 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 177161899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).