(3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid

C18H13F3N2O5 — CID 58757308

IUPAC(3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@H]3C4C[C@H](C(=O)O)C(C)(O4)[C@H]3C2=O)cc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O5/c1-17-9(16(26)27)6-11(28-17)12-13(17)15(25)23(14(12)24)7-3-4-10(22-2)8(5-7)18(19,20)21/h3-5,9,11-13H,6H2,1H3,(H,26,27)/t9-,11?,12+,13-,17?/m1/s1
InChIKeyNMVPKZCCJDJSGD-AGULLANYSA-N
MW394.31 g/mol
LogP2.62
Rot. Bonds2

About (3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid

(3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid (PubChem CID 58757308) has the molecular formula C18H13F3N2O5 and a molecular weight of 394.31 g/mol. Its IUPAC name is (3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid
PubChem CID58757308
Molecular FormulaC18H13F3N2O5
Molecular Weight394.31 g/mol
Exact Mass394.08
IUPAC Name(3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@H]3C4C[C@H](C(=O)O)C(C)(O4)[C@H]3C2=O)cc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O5/c1-17-9(16(26)27)6-11(28-17)12-13(17)15(25)23(14(12)24)7-3-4-10(22-2)8(5-7)18(19,20)21/h3-5,9,11-13H,6H2,1H3,(H,26,27)/t9-,11?,12+,13-,17?/m1/s1
InChIKeyNMVPKZCCJDJSGD-AGULLANYSA-N
XLogP2.62
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 159747092
propyl (3aR,4S,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylate
CID 71156575
2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
CID 59799953
4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile;(3aS,5R,7aR)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 157118852
(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
N-[2-[(3aS,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide;N-[2-[(3aR,7aS)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
CID 161328304
3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 59296554
1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296542
1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one
CID 90988204
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 59296587
2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid
CID 159711182
(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 170262457

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid?
The IUPAC name of (3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid (CID 58757308) is (3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid.
What is the SMILES notation for (3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid?
The canonical SMILES for (3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid is [C-]#[N+]c1ccc(N2C(=O)[C@H]3C4C[C@H](C(=O)O)C(C)(O4)[C@H]3C2=O)cc1C(F)(F)F.
What is the InChIKey of (3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid?
The InChIKey is NMVPKZCCJDJSGD-AGULLANYSA-N. The full InChI is InChI=1S/C18H13F3N2O5/c1-17-9(16(26)27)6-11(28-17)12-13(17)15(25)23(14(12)24)7-3-4-10(22-2)8(5-7)18(19,20)21/h3-5,9,11-13H,6H2,1H3,(H,26,27)/t9-,11?,12+,13-,17?/m1/s1.
What are the key properties of (3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid?
(3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid has a molecular weight of 394.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid is sourced from PubChem (CID 58757308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).