(3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid

C19H17F3N2O5 — CID 156861356

IUPAC(3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid
SMILESC[C@@]12O[C@@](C)(C[C@@H]1C(=O)O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(O)[C@@H]12
InChIInChI=1S/C19H17F3N2O5/c1-17-6-11(16(27)28)18(2,29-17)13-12(17)14(25)24(15(13)26)9-4-3-8(7-23)10(5-9)19(20,21)22/h3-5,11-13,15,26H,6H2,1-2H3,(H,27,28)/t11-,12+,13-,15?,17+,18-/m1/s1
InChIKeyGKTVTMCQQNPZFL-BWHGQXCESA-N
MW410.35 g/mol
LogP2.13
Rot. Bonds2

About (3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid

(3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid (PubChem CID 156861356) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is (3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid
PubChem CID156861356
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Name(3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid
SMILESC[C@@]12O[C@@](C)(C[C@@H]1C(=O)O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(O)[C@@H]12
InChIInChI=1S/C19H17F3N2O5/c1-17-6-11(16(27)28)18(2,29-17)13-12(17)14(25)24(15(13)26)9-4-3-8(7-23)10(5-9)19(20,21)22/h3-5,11-13,15,26H,6H2,1-2H3,(H,27,28)/t11-,12+,13-,15?,17+,18-/m1/s1
InChIKeyGKTVTMCQQNPZFL-BWHGQXCESA-N
XLogP2.13
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamic acid
CID 170157685
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-[(1R,2S,4R,8S)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 71043353
[(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] acetate
CID 23394944
4-[(1R,2S,4R,5S,8S,13R)-2-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 91144237
[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-methylcarbamic acid
CID 67004926
4-[(3aS,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69222377
4-[(3aR,5S,7aS)-5-(difluoromethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 71020681
4-[(3aR,4R,5S,7R,7aS)-4,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58745937
(2E)-2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]propanoic acid
CID 67004838

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid?
The IUPAC name of (3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid (CID 156861356) is (3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid.
What is the SMILES notation for (3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid?
The canonical SMILES for (3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid is C[C@@]12O[C@@](C)(C[C@@H]1C(=O)O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(O)[C@@H]12.
What is the InChIKey of (3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid?
The InChIKey is GKTVTMCQQNPZFL-BWHGQXCESA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-17-6-11(16(27)28)18(2,29-17)13-12(17)14(25)24(15(13)26)9-4-3-8(7-23)10(5-9)19(20,21)22/h3-5,11-13,15,26H,6H2,1-2H3,(H,27,28)/t11-,12+,13-,15?,17+,18-/m1/s1.
What are the key properties of (3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid?
(3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid has a molecular weight of 410.35 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid is sourced from PubChem (CID 156861356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).