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

C25H30F3N3O4 — CID 5040922

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide
SMILESCC(C)CC(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C25H30F3N3O4/c1-15(2)13-21(31-23(33)17-5-3-4-6-18(17)24(31)34)22(32)29-19-14-16(25(26,27)28)7-8-20(19)30-9-11-35-12-10-30/h3-4,7-8,14-15,17-18,21H,5-6,9-13H2,1-2H3,(H,29,32)
InChIKeyGHQOTVAHGVSQHV-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.85
Rot. Bonds6

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

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide (PubChem CID 5040922) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide
PubChem CID5040922
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide
SMILESCC(C)CC(C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C25H30F3N3O4/c1-15(2)13-21(31-23(33)17-5-3-4-6-18(17)24(31)34)22(32)29-19-14-16(25(26,27)28)7-8-20(19)30-9-11-35-12-10-30/h3-4,7-8,14-15,17-18,21H,5-6,9-13H2,1-2H3,(H,29,32)
InChIKeyGHQOTVAHGVSQHV-UHFFFAOYSA-N
XLogP3.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.85
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)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide (CID 5040922) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide is CC(C)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)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide?
The InChIKey is GHQOTVAHGVSQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O4/c1-15(2)13-21(31-23(33)17-5-3-4-6-18(17)24(31)34)22(32)29-19-14-16(25(26,27)28)7-8-20(19)30-9-11-35-12-10-30/h3-4,7-8,14-15,17-18,21H,5-6,9-13H2,1-2H3,(H,29,32).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 493.53 g/mol, XLogP of 3.85, 6 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)-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 5040922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).