(4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide

C23H24F3N3O4 — CID 90732188

IUPAC(4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide
SMILESCC(C)N(C)C(=O)[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/C23H24F3N3O4/c1-11(2)28(5)18(30)15-9-21(3)16-17(22(15,4)33-21)20(32)29(19(16)31)13-7-6-12(10-27)14(8-13)23(24,25)26/h6-8,11,15,31-32H,9H2,1-5H3/t15-,21+,22-/m0/s1
InChIKeyKBUWNVJFGBCKDD-ARBPTSGCSA-N
MW463.46 g/mol
LogP4.13
Rot. Bonds3

About (4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide

(4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide (PubChem CID 90732188) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is (4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide.

Molecular Properties

Compound Name(4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide
PubChem CID90732188
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name(4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide
SMILESCC(C)N(C)C(=O)[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/C23H24F3N3O4/c1-11(2)28(5)18(30)15-9-21(3)16-17(22(15,4)33-21)20(32)29(19(16)31)13-7-6-12(10-27)14(8-13)23(24,25)26/h6-8,11,15,31-32H,9H2,1-5H3/t15-,21+,22-/m0/s1
InChIKeyKBUWNVJFGBCKDD-ARBPTSGCSA-N
XLogP4.13
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide?
The IUPAC name of (4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide (CID 90732188) is (4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide.
What is the SMILES notation for (4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide?
The canonical SMILES for (4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide is CC(C)N(C)C(=O)[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 (4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide?
The InChIKey is KBUWNVJFGBCKDD-ARBPTSGCSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-11(2)28(5)18(30)15-9-21(3)16-17(22(15,4)33-21)20(32)29(19(16)31)13-7-6-12(10-27)14(8-13)23(24,25)26/h6-8,11,15,31-32H,9H2,1-5H3/t15-,21+,22-/m0/s1.
What are the key properties of (4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide?
(4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-N,4,7-trimethyl-N-propan-2-yl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide is sourced from PubChem (CID 90732188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).