3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione

C27H26FN3O2 — CID 110549861

IUPAC3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione
SMILESCCN(CCc1ccncc1)C1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C27H26FN3O2/c1-4-30(16-13-20-11-14-29-15-12-20)25-24(21-10-9-18(2)19(3)17-21)26(32)31(27(25)33)23-8-6-5-7-22(23)28/h5-12,14-15,17H,4,13,16H2,1-3H3
InChIKeyLLBBGUXGDXOYKD-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.69
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110549861) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione
PubChem CID110549861
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione
SMILESCCN(CCc1ccncc1)C1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C27H26FN3O2/c1-4-30(16-13-20-11-14-29-15-12-20)25-24(21-10-9-18(2)19(3)17-21)26(32)31(27(25)33)23-8-6-5-7-22(23)28/h5-12,14-15,17H,4,13,16H2,1-3H3
InChIKeyLLBBGUXGDXOYKD-UHFFFAOYSA-N
XLogP4.69
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110548396
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558119
3-(2,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110580396
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561554
1-(2,3-dimethylphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557501
3-[benzyl(ethyl)amino]-1-(2,4-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550864
1-(3,5-dimethylphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573340
3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550604
1-[4-(dimethylamino)phenyl]-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571794
3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550105
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110550529
4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110545834

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione (CID 110549861) is 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione is CCN(CCc1ccncc1)C1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccccc2F)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is LLBBGUXGDXOYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-4-30(16-13-20-11-14-29-15-12-20)25-24(21-10-9-18(2)19(3)17-21)26(32)31(27(25)33)23-8-6-5-7-22(23)28/h5-12,14-15,17H,4,13,16H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 443.52 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110549861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).