4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile

C16H15F3N2O3S — CID 69268954

IUPAC4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@H]3[C@@H]4C[C@H]([C@H]3S2(=O)=O)[C@H](O)C4)cc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O3S/c17-16(18,19)13-5-10(2-1-8(13)6-20)21-7-12-9-3-11(14(22)4-9)15(12)25(21,23)24/h1-2,5,9,11-12,14-15,22H,3-4,7H2/t9-,11+,12+,14-,15-/m1/s1
InChIKeyHKUJJXGOLLESER-BRIGZHOFSA-N
MW372.37 g/mol
LogP2.11
Rot. Bonds1

About 4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 69268954) has the molecular formula C16H15F3N2O3S and a molecular weight of 372.37 g/mol. Its IUPAC name is 4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID69268954
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Name4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C[C@H]3[C@@H]4C[C@H]([C@H]3S2(=O)=O)[C@H](O)C4)cc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O3S/c17-16(18,19)13-5-10(2-1-8(13)6-20)21-7-12-9-3-11(14(22)4-9)15(12)25(21,23)24/h1-2,5,9,11-12,14-15,22H,3-4,7H2/t9-,11+,12+,14-,15-/m1/s1
InChIKeyHKUJJXGOLLESER-BRIGZHOFSA-N
XLogP2.11
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(1R,2R,6R,7S,8S)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707264
4-[(1S,2R,6R,7S,8R)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268057
2-(trifluoromethyl)-4-[(1S,2S,6R,7R,9R)-3,3,9-trihydroxy-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 69268949
4-[(1R,2S,6R,7S,8S,9R)-8,9-dihydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 24851950
2-(trifluoromethyl)-4-[(1R,2S,6S,7R,8S)-3,3,8-trihydroxy-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 69268533
4-[(1R,2S,6S,7R,8R)-8-hydroxy-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511319
4-[(1S,2R,6R,7R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511090
4-[(1S,2R,6R,7S,8S)-8-fluoro-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68514442
4-[(1R,2R,6R,7S,9R)-9-amino-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68506593
4-[(1R,2S,6S,7S,8R)-8-amino-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59529724
acetylene;4-[(1S,2R,6R,7S)-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile;phenylmethanamine
CID 143641164
2-(trifluoromethyl)-4-[(1R,2R,5S,6S,7S,9R)-3,3,9-trihydroxy-5-methyl-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 69267406

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 69268954) is 4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C[C@H]3[C@@H]4C[C@H]([C@H]3S2(=O)=O)[C@H](O)C4)cc1C(F)(F)F.
What is the InChIKey of 4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HKUJJXGOLLESER-BRIGZHOFSA-N. The full InChI is InChI=1S/C16H15F3N2O3S/c17-16(18,19)13-5-10(2-1-8(13)6-20)21-7-12-9-3-11(14(22)4-9)15(12)25(21,23)24/h1-2,5,9,11-12,14-15,22H,3-4,7H2/t9-,11+,12+,14-,15-/m1/s1.
What are the key properties of 4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 372.37 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69268954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).