N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide

C22H24FN3O4 — CID 71020736

IUPACN-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(CF)c3)C(=O)[C@@H]12
InChIInChI=1S/C22H24FN3O4/c1-11(2)18(27)25-15-8-21(3)16-17(22(15,4)30-21)20(29)26(19(16)28)14-6-5-12(10-24)13(7-14)9-23/h5-7,11,15-17H,8-9H2,1-4H3,(H,25,27)/t15-,16-,17+,21?,22?/m1/s1
InChIKeySSPBHPZXYCSEQO-WKUAPKQTSA-N
MW413.45 g/mol
LogP2.23
Rot. Bonds4

About N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide

N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide (PubChem CID 71020736) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide
PubChem CID71020736
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC NameN-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(CF)c3)C(=O)[C@@H]12
InChIInChI=1S/C22H24FN3O4/c1-11(2)18(27)25-15-8-21(3)16-17(22(15,4)30-21)20(29)26(19(16)28)14-6-5-12(10-24)13(7-14)9-23/h5-7,11,15-17H,8-9H2,1-4H3,(H,25,27)/t15-,16-,17+,21?,22?/m1/s1
InChIKeySSPBHPZXYCSEQO-WKUAPKQTSA-N
XLogP2.23
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide?
The IUPAC name of N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide (CID 71020736) is N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@H]1CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(CF)c3)C(=O)[C@@H]12.
What is the InChIKey of N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide?
The InChIKey is SSPBHPZXYCSEQO-WKUAPKQTSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-11(2)18(27)25-15-8-21(3)16-17(22(15,4)30-21)20(29)26(19(16)28)14-6-5-12(10-24)13(7-14)9-23/h5-7,11,15-17H,8-9H2,1-4H3,(H,25,27)/t15-,16-,17+,21?,22?/m1/s1.
What are the key properties of N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide?
N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide has a molecular weight of 413.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 71020736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).