2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile

C24H21F3N2O3S — CID 91016836

IUPAC2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
SMILESCc1cc(Oc2nc(C(F)(F)F)c(C#N)s2)cc(C)c1C1C(=O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C24H21F3N2O3S/c1-10-7-14(32-23-29-22(24(25,26)27)15(9-28)33-23)8-11(2)16(10)19-20(30)17-12-3-4-13(6-5-12)18(17)21(19)31/h7-8,12-13,17-19H,3-6H2,1-2H3
InChIKeyWIISKEWQGBCLTL-UHFFFAOYSA-N
MW474.50 g/mol
LogP5.73
Rot. Bonds3

About 2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile

2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (PubChem CID 91016836) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
PubChem CID91016836
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
SMILESCc1cc(Oc2nc(C(F)(F)F)c(C#N)s2)cc(C)c1C1C(=O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C24H21F3N2O3S/c1-10-7-14(32-23-29-22(24(25,26)27)15(9-28)33-23)8-11(2)16(10)19-20(30)17-12-3-4-13(6-5-12)18(17)21(19)31/h7-8,12-13,17-19H,3-6H2,1-2H3
InChIKeyWIISKEWQGBCLTL-UHFFFAOYSA-N
XLogP5.73
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 91365828
2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 90848490
(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123746523
4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91295041
4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91211692
4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile
CID 82000455
2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 139660245
2-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876010
2-amino-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 130681330
4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile
CID 81278641
4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile
CID 157040458
(2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123678538

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (CID 91016836) is 2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile is Cc1cc(Oc2nc(C(F)(F)F)c(C#N)s2)cc(C)c1C1C(=O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is WIISKEWQGBCLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c1-10-7-14(32-23-29-22(24(25,26)27)15(9-28)33-23)8-11(2)16(10)19-20(30)17-12-3-4-13(6-5-12)18(17)21(19)31/h7-8,12-13,17-19H,3-6H2,1-2H3.
What are the key properties of 2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 474.50 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 91016836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).