N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide

C27H24F3N3O6S — CID 10210206

IUPACN-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCC23CCC(C)(O2)C2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C23)cc1
InChIInChI=1S/C27H24F3N3O6S/c1-15(34)32-17-4-7-19(8-5-17)40(37,38)12-11-26-10-9-25(2,39-26)21-22(26)24(36)33(23(21)35)18-6-3-16(14-31)20(13-18)27(28,29)30/h3-8,13,21-22H,9-12H2,1-2H3,(H,32,34)
InChIKeyGZFUAEKJHJHBPK-UHFFFAOYSA-N
MW575.57 g/mol
LogP3.83
Rot. Bonds6

About N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide

N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide (PubChem CID 10210206) has the molecular formula C27H24F3N3O6S and a molecular weight of 575.57 g/mol. Its IUPAC name is N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide
PubChem CID10210206
Molecular FormulaC27H24F3N3O6S
Molecular Weight575.57 g/mol
Exact Mass575.13
IUPAC NameN-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)CCC23CCC(C)(O2)C2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C23)cc1
InChIInChI=1S/C27H24F3N3O6S/c1-15(34)32-17-4-7-19(8-5-17)40(37,38)12-11-26-10-9-25(2,39-26)21-22(26)24(36)33(23(21)35)18-6-3-16(14-31)20(13-18)27(28,29)30/h3-8,13,21-22H,9-12H2,1-2H3,(H,32,34)
InChIKeyGZFUAEKJHJHBPK-UHFFFAOYSA-N
XLogP3.83
TPSA133.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide (CID 10210206) is N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)CCC23CCC(C)(O2)C2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C23)cc1.
What is the InChIKey of N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide?
The InChIKey is GZFUAEKJHJHBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O6S/c1-15(34)32-17-4-7-19(8-5-17)40(37,38)12-11-26-10-9-25(2,39-26)21-22(26)24(36)33(23(21)35)18-6-3-16(14-31)20(13-18)27(28,29)30/h3-8,13,21-22H,9-12H2,1-2H3,(H,32,34).
What are the key properties of N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide?
N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide has a molecular weight of 575.57 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethylsulfonyl]phenyl]acetamide is sourced from PubChem (CID 10210206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).