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

C22H17F3N2O4S — CID 91365828

IUPAC2-[4-(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl)-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(O3)C2C1=O
InChIInChI=1S/C22H17F3N2O4S/c1-8-5-10(30-21-27-20(22(23,24)25)13(7-26)32-21)6-9(2)14(8)17-18(28)15-11-3-4-12(31-11)16(15)19(17)29/h5-6,11-12,15-17H,3-4H2,1-2H3
InChIKeyPRUXZEDUADXJCI-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.47
Rot. Bonds3

About 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

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 (PubChem CID 91365828) has the molecular formula C22H17F3N2O4S and a molecular weight of 462.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
PubChem CID91365828
Molecular FormulaC22H17F3N2O4S
Molecular Weight462.45 g/mol
Exact Mass462.09
IUPAC Name2-[4-(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl)-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(O3)C2C1=O
InChIInChI=1S/C22H17F3N2O4S/c1-8-5-10(30-21-27-20(22(23,24)25)13(7-26)32-21)6-9(2)14(8)17-18(28)15-11-3-4-12(31-11)16(15)19(17)29/h5-6,11-12,15-17H,3-4H2,1-2H3
InChIKeyPRUXZEDUADXJCI-UHFFFAOYSA-N
XLogP4.47
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5-[4-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 123222246
2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 90848490
4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68773426
4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile
CID 123242961
4-[4-(2-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]decan-3-one
CID 91180311
(2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 143771550
(3aR,4S,7R,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51422474
4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile
CID 82000455
(1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123603624
4-[2-amino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-3,5-difluorobenzonitrile
CID 157040458
2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 139660245

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Oc2nc(C(F)(F)F)c(C#N)s2)cc(C)c1C1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of 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?
The InChIKey is PRUXZEDUADXJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4S/c1-8-5-10(30-21-27-20(22(23,24)25)13(7-26)32-21)6-9(2)14(8)17-18(28)15-11-3-4-12(31-11)16(15)19(17)29/h5-6,11-12,15-17H,3-4H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 462.45 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91365828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).