2-[4-[(1R,2S,6R,7S)-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 123793821

IUPAC2-[4-[(1R,2S,6R,7S)-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)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
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/t11-,12+,15-,16+,17?
InChIKeyPRUXZEDUADXJCI-WBQAGZKKSA-N
MW462.45 g/mol
LogP4.47
Rot. Bonds3

About 2-[4-[(1R,2S,6R,7S)-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-[(1R,2S,6R,7S)-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 123793821) has the molecular formula C22H17F3N2O4S and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-[4-[(1R,2S,6R,7S)-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-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
PubChem CID123793821
Molecular FormulaC22H17F3N2O4S
Molecular Weight462.45 g/mol
Exact Mass462.09
IUPAC Name2-[4-[(1R,2S,6R,7S)-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)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
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/t11-,12+,15-,16+,17?
InChIKeyPRUXZEDUADXJCI-WBQAGZKKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S,6R,7S)-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-[(1R,2S,6R,7S)-3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl]-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (CID 123793821) is 2-[4-[(1R,2S,6R,7S)-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-[(1R,2S,6R,7S)-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-[(1R,2S,6R,7S)-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)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of 2-[4-[(1R,2S,6R,7S)-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-WBQAGZKKSA-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/t11-,12+,15-,16+,17?.
What are the key properties of 2-[4-[(1R,2S,6R,7S)-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-[(1R,2S,6R,7S)-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-[(1R,2S,6R,7S)-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 123793821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).