2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide

C22H26F3N3O4 — CID 4676497

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H26F3N3O4/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/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,26,29)
InChIKeyWLXNPHCOZGQBSR-UHFFFAOYSA-N
MW453.46 g/mol
LogP3.04
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 4676497) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
PubChem CID4676497
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H26F3N3O4/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/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,26,29)
InChIKeyWLXNPHCOZGQBSR-UHFFFAOYSA-N
XLogP3.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]butanamide
CID 51331092
(2R)-2-(2,4-dimethylimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 92808243
1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 78786583
(2S)-2-(2-methoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 40973577
(2S)-2-(4-benzylpiperazin-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 30729136
2-(2-ethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 4880385
2-butylsulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 112781252
(2R)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 40809995
(2R)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 40795984
trans-(1R,2R)-2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 26873317
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473
2-(3-methylanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 42911850

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide (CID 4676497) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is WLXNPHCOZGQBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4/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/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,26,29).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 453.46 g/mol, XLogP of 3.04, 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,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 4676497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).