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

C21H20F3N3O5 — CID 90864976

IUPACethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
SMILESCCOC(=O)N[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/C21H20F3N3O5/c1-4-31-18(30)26-13-8-19(2)14-15(20(13,3)32-19)17(29)27(16(14)28)11-6-5-10(9-25)12(7-11)21(22,23)24/h5-7,13,28-29H,4,8H2,1-3H3,(H,26,30)/t13-,19+,20-/m0/s1
InChIKeyUDRASSAGJMQIBY-SVIJTADQSA-N
MW451.40 g/mol
LogP3.76
Rot. Bonds3

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

ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate (PubChem CID 90864976) has the molecular formula C21H20F3N3O5 and a molecular weight of 451.40 g/mol. Its IUPAC name is ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
PubChem CID90864976
Molecular FormulaC21H20F3N3O5
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Nameethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate
SMILESCCOC(=O)N[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/C21H20F3N3O5/c1-4-31-18(30)26-13-8-19(2)14-15(20(13,3)32-19)17(29)27(16(14)28)11-6-5-10(9-25)12(7-11)21(22,23)24/h5-7,13,28-29H,4,8H2,1-3H3,(H,26,30)/t13-,19+,20-/m0/s1
InChIKeyUDRASSAGJMQIBY-SVIJTADQSA-N
XLogP3.76
TPSA116.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate?
The IUPAC name of ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate (CID 90864976) is ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate?
The canonical SMILES for ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate is CCOC(=O)N[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 ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate?
The InChIKey is UDRASSAGJMQIBY-SVIJTADQSA-N. The full InChI is InChI=1S/C21H20F3N3O5/c1-4-31-18(30)26-13-8-19(2)14-15(20(13,3)32-19)17(29)27(16(14)28)11-6-5-10(9-25)12(7-11)21(22,23)24/h5-7,13,28-29H,4,8H2,1-3H3,(H,26,30)/t13-,19+,20-/m0/s1.
What are the key properties of ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate?
ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate has a molecular weight of 451.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]carbamate is sourced from PubChem (CID 90864976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).