4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

C20H19F3N2O5 — CID 142266925

IUPAC4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@@](O)(CO)C(C)(C[C@@H]3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@@H]31)O2
InChIInChI=1S/C20H19F3N2O5/c1-17-8-19(29,9-26)18(2,30-17)6-12-14(17)16(28)25(15(12)27)11-4-3-10(7-24)13(5-11)20(21,22)23/h3-5,12,14,26,29H,6,8-9H2,1-2H3/t12-,14+,17?,18?,19+/m0/s1
InChIKeyKVZBEKVVUUWWCL-RTPMBXFJSA-N
MW424.38 g/mol
LogP1.75
Rot. Bonds2

About 4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 142266925) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is 4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID142266925
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@@](O)(CO)C(C)(C[C@@H]3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@@H]31)O2
InChIInChI=1S/C20H19F3N2O5/c1-17-8-19(29,9-26)18(2,30-17)6-12-14(17)16(28)25(15(12)27)11-4-3-10(7-24)13(5-11)20(21,22)23/h3-5,12,14,26,29H,6,8-9H2,1-2H3/t12-,14+,17?,18?,19+/m0/s1
InChIKeyKVZBEKVVUUWWCL-RTPMBXFJSA-N
XLogP1.75
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid
CID 58745911
4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 156861367
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951
4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58724212
(3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid
CID 70917585
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
CID 59635991
4-[(3aR,4S,7S,7aR)-4,7-dimethyl-1,3,6-trioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69229174

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 142266925) is 4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile is CC12C[C@@](O)(CO)C(C)(C[C@@H]3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@@H]31)O2.
What is the InChIKey of 4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KVZBEKVVUUWWCL-RTPMBXFJSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-17-8-19(29,9-26)18(2,30-17)6-12-14(17)16(28)25(15(12)27)11-4-3-10(7-24)13(5-11)20(21,22)23/h3-5,12,14,26,29H,6,8-9H2,1-2H3/t12-,14+,17?,18?,19+/m0/s1.
What are the key properties of 4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 424.38 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 142266925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).