(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide

C21H22F3N3O5 — CID 163675840

IUPAC(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide
SMILESCN(C)C(=O)[C@]1(O)CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(O)[C@@H]12
InChIInChI=1S/C21H22F3N3O5/c1-18-9-20(31,17(30)26(3)4)19(2,32-18)14-13(18)15(28)27(16(14)29)11-6-5-10(8-25)12(7-11)21(22,23)24/h5-7,13-15,28,31H,9H2,1-4H3/t13-,14+,15?,18?,19?,20-/m1/s1
InChIKeyJGPXVKCQILVQTN-KBOYAAFESA-N
MW453.42 g/mol
LogP1.25
Rot. Bonds2

About (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide

(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide (PubChem CID 163675840) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide
PubChem CID163675840
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide
SMILESCN(C)C(=O)[C@]1(O)CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(O)[C@@H]12
InChIInChI=1S/C21H22F3N3O5/c1-18-9-20(31,17(30)26(3)4)19(2,32-18)14-13(18)15(28)27(16(14)29)11-6-5-10(8-25)12(7-11)21(22,23)24/h5-7,13-15,28,31H,9H2,1-4H3/t13-,14+,15?,18?,19?,20-/m1/s1
InChIKeyJGPXVKCQILVQTN-KBOYAAFESA-N
XLogP1.25
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide?
The IUPAC name of (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide (CID 163675840) is (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide is CN(C)C(=O)[C@]1(O)CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(O)[C@@H]12.
What is the InChIKey of (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide?
The InChIKey is JGPXVKCQILVQTN-KBOYAAFESA-N. The full InChI is InChI=1S/C21H22F3N3O5/c1-18-9-20(31,17(30)26(3)4)19(2,32-18)14-13(18)15(28)27(16(14)29)11-6-5-10(8-25)12(7-11)21(22,23)24/h5-7,13-15,28,31H,9H2,1-4H3/t13-,14+,15?,18?,19?,20-/m1/s1.
What are the key properties of (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide?
(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,5-dihydroxy-N,N,4,7-tetramethyl-3-oxo-1,3a,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxamide is sourced from PubChem (CID 163675840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).