2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide

C22H24F3N3O4 — CID 2999436

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H24F3N3O4/c1-13(28-20(30)15-4-2-3-5-16(15)21(28)31)19(29)26-17-12-14(22(23,24)25)6-7-18(17)27-8-10-32-11-9-27/h2-3,6-7,12-13,15-16H,4-5,8-11H2,1H3,(H,26,29)
InChIKeyXDUWESNVDBWOPE-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.82
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 2999436) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
PubChem CID2999436
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H24F3N3O4/c1-13(28-20(30)15-4-2-3-5-16(15)21(28)31)19(29)26-17-12-14(22(23,24)25)6-7-18(17)27-8-10-32-11-9-27/h2-3,6-7,12-13,15-16H,4-5,8-11H2,1H3,(H,26,29)
InChIKeyXDUWESNVDBWOPE-UHFFFAOYSA-N
XLogP2.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide (CID 2999436) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is XDUWESNVDBWOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-13(28-20(30)15-4-2-3-5-16(15)21(28)31)19(29)26-17-12-14(22(23,24)25)6-7-18(17)27-8-10-32-11-9-27/h2-3,6-7,12-13,15-16H,4-5,8-11H2,1H3,(H,26,29).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 451.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 2999436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).