(5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide

C20H18F3N3O5 — CID 90932021

IUPAC(5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide
SMILESCNC(=O)[C@]1(O)CC2(C)OC1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C20H18F3N3O5/c1-17-8-19(30,16(29)25-3)18(2,31-17)13-12(17)14(27)26(15(13)28)10-5-4-9(7-24)11(6-10)20(21,22)23/h4-6,27-28,30H,8H2,1-3H3,(H,25,29)/t17?,18?,19-/m1/s1
InChIKeyOPJOCTRBFDDDDN-CTWPCTMYSA-N
MW437.37 g/mol
LogP2.12
Rot. Bonds2

About (5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide

(5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide (PubChem CID 90932021) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is (5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide
PubChem CID90932021
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name(5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide
SMILESCNC(=O)[C@]1(O)CC2(C)OC1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C20H18F3N3O5/c1-17-8-19(30,16(29)25-3)18(2,31-17)13-12(17)14(27)26(15(13)28)10-5-4-9(7-24)11(6-10)20(21,22)23/h4-6,27-28,30H,8H2,1-3H3,(H,25,29)/t17?,18?,19-/m1/s1
InChIKeyOPJOCTRBFDDDDN-CTWPCTMYSA-N
XLogP2.12
TPSA127.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-4,7-dimethyl-6H-4,7-epoxyisoindole-5-carboxylic acid
CID 91064358
4-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91581781
4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 90958949
2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91349983
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
4-[(1S,7R)-3,5-dihydroxy-9-(6-hydroxyhexyl)-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 90934918
N-[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]propanamide
CID 90686942
4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91933533
(5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-N-methylsulfonyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide
CID 90930733
4-[(4R,5S,7R)-5-amino-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91475024
4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
CID 91508150
(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91193300

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide?
The IUPAC name of (5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide (CID 90932021) is (5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide.
What is the SMILES notation for (5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide?
The canonical SMILES for (5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide is CNC(=O)[C@]1(O)CC2(C)OC1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of (5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide?
The InChIKey is OPJOCTRBFDDDDN-CTWPCTMYSA-N. The full InChI is InChI=1S/C20H18F3N3O5/c1-17-8-19(30,16(29)25-3)18(2,31-17)13-12(17)14(27)26(15(13)28)10-5-4-9(7-24)11(6-10)20(21,22)23/h4-6,27-28,30H,8H2,1-3H3,(H,25,29)/t17?,18?,19-/m1/s1.
What are the key properties of (5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide?
(5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide has a molecular weight of 437.37 g/mol, XLogP of 2.12, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-N,4,7-trimethyl-6H-4,7-epoxyisoindole-5-carboxamide is sourced from PubChem (CID 90932021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).