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

C33H30ClF3N6O4 — CID 176830226

IUPAC2-[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
SMILESO=C(Cn1c2c(c(=O)n3nc(C4=CCOCC4)nc13)C1(CC2)CCN(C(=O)c2ccccc2)CC1)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C33H30ClF3N6O4/c34-23-18-22(33(35,36)37)6-7-24(23)38-26(44)19-42-25-8-11-32(12-14-41(15-13-32)29(45)21-4-2-1-3-5-21)27(25)30(46)43-31(42)39-28(40-43)20-9-16-47-17-10-20/h1-7,9,18H,8,10-17,19H2,(H,38,44)
InChIKeyQFECYRDWEJJZLQ-UHFFFAOYSA-N
MW667.09 g/mol
LogP5.13
Rot. Bonds5

About 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

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 (PubChem CID 176830226) has the molecular formula C33H30ClF3N6O4 and a molecular weight of 667.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176830226
Molecular FormulaC33H30ClF3N6O4
Molecular Weight667.09 g/mol
Exact Mass666.20
IUPAC Name2-[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
SMILESO=C(Cn1c2c(c(=O)n3nc(C4=CCOCC4)nc13)C1(CC2)CCN(C(=O)c2ccccc2)CC1)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C33H30ClF3N6O4/c34-23-18-22(33(35,36)37)6-7-24(23)38-26(44)19-42-25-8-11-32(12-14-41(15-13-32)29(45)21-4-2-1-3-5-21)27(25)30(46)43-31(42)39-28(40-43)20-9-16-47-17-10-20/h1-7,9,18H,8,10-17,19H2,(H,38,44)
InChIKeyQFECYRDWEJJZLQ-UHFFFAOYSA-N
XLogP5.13
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.09
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,3'-pyrrolidine]-4-yl]acetamide
CID 176830054
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5,6-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322549
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
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-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]acetamide
CID 176830033
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
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322530
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide
CID 177162815
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-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 176672260
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-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 176829751
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-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 177162243
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5,6-dimethyl-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 177161699
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide
CID 177162165

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1c2c(c(=O)n3nc(C4=CCOCC4)nc13)C1(CC2)CCN(C(=O)c2ccccc2)CC1)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is QFECYRDWEJJZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N6O4/c34-23-18-22(33(35,36)37)6-7-24(23)38-26(44)19-42-25-8-11-32(12-14-41(15-13-32)29(45)21-4-2-1-3-5-21)27(25)30(46)43-31(42)39-28(40-43)20-9-16-47-17-10-20/h1-7,9,18H,8,10-17,19H2,(H,38,44).
What are the key properties of 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?
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 has a molecular weight of 667.09 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176830226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).