6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione

C26H26F3N3O3 — CID 121000104

IUPAC6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
SMILESCOc1cc2c3c(c1)C(CN1CCN(c4cccc(C(F)(F)F)c4)CC1)=CC(C)(C)N3C(=O)C2=O
InChIInChI=1S/C26H26F3N3O3/c1-25(2)14-16(20-12-19(35-3)13-21-22(20)32(25)24(34)23(21)33)15-30-7-9-31(10-8-30)18-6-4-5-17(11-18)26(27,28)29/h4-6,11-14H,7-10,15H2,1-3H3
InChIKeyCHUBMZMBQLFCPL-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.24
Rot. Bonds4

About 6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione

6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione (PubChem CID 121000104) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione.

Molecular Properties

Compound Name6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
PubChem CID121000104
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Name6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
SMILESCOc1cc2c3c(c1)C(CN1CCN(c4cccc(C(F)(F)F)c4)CC1)=CC(C)(C)N3C(=O)C2=O
InChIInChI=1S/C26H26F3N3O3/c1-25(2)14-16(20-12-19(35-3)13-21-22(20)32(25)24(34)23(21)33)15-30-7-9-31(10-8-30)18-6-4-5-17(11-18)26(27,28)29/h4-6,11-14H,7-10,15H2,1-3H3
InChIKeyCHUBMZMBQLFCPL-UHFFFAOYSA-N
XLogP4.24
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
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1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
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(5Z)-5-[6-fluoro-11,11-dimethyl-2-oxo-9-[(4-phenylpiperazin-1-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 134717268
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2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
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2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
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methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
The IUPAC name of 6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione (CID 121000104) is 6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione.
What is the SMILES notation for 6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
The canonical SMILES for 6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione is COc1cc2c3c(c1)C(CN1CCN(c4cccc(C(F)(F)F)c4)CC1)=CC(C)(C)N3C(=O)C2=O.
What is the InChIKey of 6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
The InChIKey is CHUBMZMBQLFCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-25(2)14-16(20-12-19(35-3)13-21-22(20)32(25)24(34)23(21)33)15-30-7-9-31(10-8-30)18-6-4-5-17(11-18)26(27,28)29/h4-6,11-14H,7-10,15H2,1-3H3.
What are the key properties of 6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione has a molecular weight of 485.51 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-11,11-dimethyl-9-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione is sourced from PubChem (CID 121000104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).