(5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide

C19H16F3N3O4 — CID 90990250

IUPAC(5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide
SMILESCC12C[C@@H](C(N)=O)C(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H16F3N3O4/c1-17-6-11(14(24)26)18(2,29-17)13-12(17)15(27)25(16(13)28)9-4-3-8(7-23)10(5-9)19(20,21)22/h3-5,11,27-28H,6H2,1-2H3,(H2,24,26)/t11-,17?,18?/m0/s1
InChIKeySSLDRFOFGSSZIE-NVWNAPEYSA-N
MW407.35 g/mol
LogP2.74
Rot. Bonds2

About (5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide

(5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide (PubChem CID 90990250) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is (5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide
PubChem CID90990250
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name(5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide
SMILESCC12C[C@@H](C(N)=O)C(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H16F3N3O4/c1-17-6-11(14(24)26)18(2,29-17)13-12(17)15(27)25(16(13)28)9-4-3-8(7-23)10(5-9)19(20,21)22/h3-5,11,27-28H,6H2,1-2H3,(H2,24,26)/t11-,17?,18?/m0/s1
InChIKeySSLDRFOFGSSZIE-NVWNAPEYSA-N
XLogP2.74
TPSA121.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide?
The IUPAC name of (5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide (CID 90990250) is (5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide.
What is the SMILES notation for (5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide?
The canonical SMILES for (5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide is CC12C[C@@H](C(N)=O)C(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of (5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide?
The InChIKey is SSLDRFOFGSSZIE-NVWNAPEYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-17-6-11(14(24)26)18(2,29-17)13-12(17)15(27)25(16(13)28)9-4-3-8(7-23)10(5-9)19(20,21)22/h3-5,11,27-28H,6H2,1-2H3,(H2,24,26)/t11-,17?,18?/m0/s1.
What are the key properties of (5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide?
(5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide has a molecular weight of 407.35 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide is sourced from PubChem (CID 90990250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).