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

C32H28ClF3N8O4S — CID 177162810

IUPACN-[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
SMILESCSc1ccc(-c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3cc(C)[nH]n3)CC2)OC4)cc1
InChIInChI=1S/C32H28ClF3N8O4S/c1-17-13-23(40-39-17)28(46)42-11-9-31(10-12-42)26-24(16-48-31)43(15-25(45)37-22-8-5-19(14-21(22)33)32(34,35)36)30-38-27(41-44(30)29(26)47)18-3-6-20(49-2)7-4-18/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,37,45)(H,39,40)
InChIKeyXFNPCUTZWJIYBU-UHFFFAOYSA-N
MW713.14 g/mol
LogP5.28
Rot. Bonds6

About 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

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 (PubChem CID 177162810) has the molecular formula C32H28ClF3N8O4S and a molecular weight of 713.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177162810
Molecular FormulaC32H28ClF3N8O4S
Molecular Weight713.14 g/mol
Exact Mass712.16
IUPAC NameN-[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
SMILESCSc1ccc(-c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3cc(C)[nH]n3)CC2)OC4)cc1
InChIInChI=1S/C32H28ClF3N8O4S/c1-17-13-23(40-39-17)28(46)42-11-9-31(10-12-42)26-24(16-48-31)43(15-25(45)37-22-8-5-19(14-21(22)33)32(34,35)36)30-38-27(41-44(30)29(26)47)18-3-6-20(49-2)7-4-18/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,37,45)(H,39,40)
InChIKeyXFNPCUTZWJIYBU-UHFFFAOYSA-N
XLogP5.28
TPSA139.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.14
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-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 177161662
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-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 177162569
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-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]acetamide
CID 177161969
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-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 177162517
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(2-methoxy-4-pyridinyl)-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 177162167
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
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-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]acetamide
CID 177161815
4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 177162538
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
2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-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 177162889
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide
CID 176672264
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1'-(5-hydroxy-6-methylpyrimidine-4-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]acetamide
CID 177162784

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ccc(-c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCN(C(=O)c3cc(C)[nH]n3)CC2)OC4)cc1.
What is the InChIKey of 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?
The InChIKey is XFNPCUTZWJIYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N8O4S/c1-17-13-23(40-39-17)28(46)42-11-9-31(10-12-42)26-24(16-48-31)43(15-25(45)37-22-8-5-19(14-21(22)33)32(34,35)36)30-38-27(41-44(30)29(26)47)18-3-6-20(49-2)7-4-18/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,37,45)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 713.14 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177162810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).