[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate

C22H20F3N3O5 — CID 90710096

IUPAC[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)O[C@@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C22H20F3N3O5/c1-4-7-27-19(31)32-14-9-20(2)15-16(21(14,3)33-20)18(30)28(17(15)29)12-6-5-11(10-26)13(8-12)22(23,24)25/h4-6,8,14,29-30H,1,7,9H2,2-3H3,(H,27,31)/t14-,20-,21+/m1/s1
InChIKeyFVYHQSFSESTPOK-IFZYUDKTSA-N
MW463.41 g/mol
LogP3.92
Rot. Bonds4

About [(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate

[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate (PubChem CID 90710096) has the molecular formula C22H20F3N3O5 and a molecular weight of 463.41 g/mol. Its IUPAC name is [(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate
PubChem CID90710096
Molecular FormulaC22H20F3N3O5
Molecular Weight463.41 g/mol
Exact Mass463.14
IUPAC Name[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)O[C@@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C22H20F3N3O5/c1-4-7-27-19(31)32-14-9-20(2)15-16(21(14,3)33-20)18(30)28(17(15)29)12-6-5-11(10-26)13(8-12)22(23,24)25/h4-6,8,14,29-30H,1,7,9H2,2-3H3,(H,27,31)/t14-,20-,21+/m1/s1
InChIKeyFVYHQSFSESTPOK-IFZYUDKTSA-N
XLogP3.92
TPSA116.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate?
The IUPAC name of [(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate (CID 90710096) is [(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate.
What is the SMILES notation for [(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate?
The canonical SMILES for [(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate is C=CCNC(=O)O[C@@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of [(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate?
The InChIKey is FVYHQSFSESTPOK-IFZYUDKTSA-N. The full InChI is InChI=1S/C22H20F3N3O5/c1-4-7-27-19(31)32-14-9-20(2)15-16(21(14,3)33-20)18(30)28(17(15)29)12-6-5-11(10-26)13(8-12)22(23,24)25/h4-6,8,14,29-30H,1,7,9H2,2-3H3,(H,27,31)/t14-,20-,21+/m1/s1.
What are the key properties of [(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate?
[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate has a molecular weight of 463.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate is sourced from PubChem (CID 90710096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).