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

C15H14F3N3O3S — CID 68506593

IUPAC4-[(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
SMILESN#Cc1ccc(N2C[C@H]3[C@H]([C@@H]4O[C@H]3C[C@H]4N)S2(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N3O3S/c16-15(17,18)10-3-8(2-1-7(10)5-19)21-6-9-12-4-11(20)13(24-12)14(9)25(21,22)23/h1-3,9,11-14H,4,6,20H2/t9-,11-,12+,13-,14-/m1/s1
InChIKeyVPIJKAYRPMHNGE-RGCYKPLRSA-N
MW373.36 g/mol
LogP1.21
Rot. Bonds1

About 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

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 (PubChem CID 68506593) has the molecular formula C15H14F3N3O3S and a molecular weight of 373.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID68506593
Molecular FormulaC15H14F3N3O3S
Molecular Weight373.36 g/mol
Exact Mass373.07
IUPAC Name4-[(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
SMILESN#Cc1ccc(N2C[C@H]3[C@H]([C@@H]4O[C@H]3C[C@H]4N)S2(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N3O3S/c16-15(17,18)10-3-8(2-1-7(10)5-19)21-6-9-12-4-11(20)13(24-12)14(9)25(21,22)23/h1-3,9,11-14H,4,6,20H2/t9-,11-,12+,13-,14-/m1/s1
InChIKeyVPIJKAYRPMHNGE-RGCYKPLRSA-N
XLogP1.21
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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,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
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,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,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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(N2C[C@H]3[C@H]([C@@H]4O[C@H]3C[C@H]4N)S2(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is VPIJKAYRPMHNGE-RGCYKPLRSA-N. The full InChI is InChI=1S/C15H14F3N3O3S/c16-15(17,18)10-3-8(2-1-7(10)5-19)21-6-9-12-4-11(20)13(24-12)14(9)25(21,22)23/h1-3,9,11-14H,4,6,20H2/t9-,11-,12+,13-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 373.36 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68506593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).