[(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide

C19H17F3N4O5 — CID 163795835

IUPAC[(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide
SMILESCC12OC(CCO)(C[C@H]1O)[C@]1([NH+]=[N-])C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C21
InChIInChI=1S/C19H17F3N4O5/c1-16-12(28)7-17(31-16,4-5-27)18(25-24)13(16)14(29)26(15(18)30)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-13,25,27-28H,4-5,7H2,1H3/t12-,13?,16?,17?,18-/m1/s1
InChIKeyNAROSTBMENCQCZ-YCLJONOUSA-N
MW438.36 g/mol
LogP-0.42
Rot. Bonds4

About [(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide

[(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide (PubChem CID 163795835) has the molecular formula C19H17F3N4O5 and a molecular weight of 438.36 g/mol. Its IUPAC name is [(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide.

Molecular Properties

Compound Name[(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide
PubChem CID163795835
Molecular FormulaC19H17F3N4O5
Molecular Weight438.36 g/mol
Exact Mass438.12
IUPAC Name[(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide
SMILESCC12OC(CCO)(C[C@H]1O)[C@]1([NH+]=[N-])C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C21
InChIInChI=1S/C19H17F3N4O5/c1-16-12(28)7-17(31-16,4-5-27)18(25-24)13(16)14(29)26(15(18)30)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-13,25,27-28H,4-5,7H2,1H3/t12-,13?,16?,17?,18-/m1/s1
InChIKeyNAROSTBMENCQCZ-YCLJONOUSA-N
XLogP-0.42
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 70917555
4-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-[(3aR,5S,6S,7aS)-5-chloro-6-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10237899
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(7aR)-4,7-dimethyl-7a-(methylamino)-1,3-dioxo-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 162549666
(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
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

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide?
The IUPAC name of [(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide (CID 163795835) is [(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide.
What is the SMILES notation for [(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide?
The canonical SMILES for [(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide is CC12OC(CCO)(C[C@H]1O)[C@]1([NH+]=[N-])C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C21.
What is the InChIKey of [(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide?
The InChIKey is NAROSTBMENCQCZ-YCLJONOUSA-N. The full InChI is InChI=1S/C19H17F3N4O5/c1-16-12(28)7-17(31-16,4-5-27)18(25-24)13(16)14(29)26(15(18)30)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-13,25,27-28H,4-5,7H2,1H3/t12-,13?,16?,17?,18-/m1/s1.
What are the key properties of [(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide?
[(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide has a molecular weight of 438.36 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide is sourced from PubChem (CID 163795835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).