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

C15H12F4N2O3S — CID 68514442

IUPAC4-[(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
SMILESN#Cc1ccc(N2C[C@@H]3[C@@H]4O[C@@H](C[C@@H]4F)[C@@H]3S2(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C15H12F4N2O3S/c16-11-4-12-14-9(13(11)24-12)6-21(25(14,22)23)8-2-1-7(5-20)10(3-8)15(17,18)19/h1-3,9,11-14H,4,6H2/t9-,11+,12+,13+,14-/m1/s1
InChIKeyAQUDDASGTQMNMZ-KYLSFTOHSA-N
MW376.33 g/mol
LogP2.22
Rot. Bonds1

About 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

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 (PubChem CID 68514442) has the molecular formula C15H12F4N2O3S and a molecular weight of 376.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID68514442
Molecular FormulaC15H12F4N2O3S
Molecular Weight376.33 g/mol
Exact Mass376.05
IUPAC Name4-[(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
SMILESN#Cc1ccc(N2C[C@@H]3[C@@H]4O[C@@H](C[C@@H]4F)[C@@H]3S2(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C15H12F4N2O3S/c16-11-4-12-14-9(13(11)24-12)6-21(25(14,22)23)8-2-1-7(5-20)10(3-8)15(17,18)19/h1-3,9,11-14H,4,6H2/t9-,11+,12+,13+,14-/m1/s1
InChIKeyAQUDDASGTQMNMZ-KYLSFTOHSA-N
XLogP2.22
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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
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-[(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,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
methyl N-[(1S,2S,6S,7S,9S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-9-yl]carbamate
CID 59529717
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
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
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,7R)-3,3-dihydroxy-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511094
4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 70838116
4-[(1R,2R,6R,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59529725

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(N2C[C@@H]3[C@@H]4O[C@@H](C[C@@H]4F)[C@@H]3S2(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is AQUDDASGTQMNMZ-KYLSFTOHSA-N. The full InChI is InChI=1S/C15H12F4N2O3S/c16-11-4-12-14-9(13(11)24-12)6-21(25(14,22)23)8-2-1-7(5-20)10(3-8)15(17,18)19/h1-3,9,11-14H,4,6H2/t9-,11+,12+,13+,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 376.33 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68514442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).