3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione

C19H13Cl2F3N2O2 — CID 5140045

IUPAC3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione
SMILESCC(NC1=C(Cl)C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O)c1ccccc1
InChIInChI=1S/C19H13Cl2F3N2O2/c1-10(11-5-3-2-4-6-11)25-16-15(21)17(27)26(18(16)28)14-9-12(19(22,23)24)7-8-13(14)20/h2-10,25H,1H3
InChIKeyHBIZKACQZDETSE-UHFFFAOYSA-N
MW429.23 g/mol
LogP5.03
Rot. Bonds4

About 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione

3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione (PubChem CID 5140045) has the molecular formula C19H13Cl2F3N2O2 and a molecular weight of 429.23 g/mol. Its IUPAC name is 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione
PubChem CID5140045
Molecular FormulaC19H13Cl2F3N2O2
Molecular Weight429.23 g/mol
Exact Mass428.03
IUPAC Name3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione
SMILESCC(NC1=C(Cl)C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O)c1ccccc1
InChIInChI=1S/C19H13Cl2F3N2O2/c1-10(11-5-3-2-4-6-11)25-16-15(21)17(27)26(18(16)28)14-9-12(19(22,23)24)7-8-13(14)20/h2-10,25H,1H3
InChIKeyHBIZKACQZDETSE-UHFFFAOYSA-N
XLogP5.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(4-iodo-2-methylphenyl)-4-(1-phenylethylamino)pyrrole-2,5-dione
CID 4547339
propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
CID 4547499
2-chloro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 2412388
3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 1186087
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
[(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126189298
3-[2-methoxy-5-(trifluoromethyl)anilino]-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 19438935
3,4-dichloro-N-(1-phenylethyl)aniline
CID 43082168
2,6-dichloro-N-(1-phenylethyl)aniline
CID 65467797
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
CID 89273186
3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylquinazolin-4-one;hydrochloride
CID 24845750
4-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(1-phenylethyl)benzamide
CID 5071532

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione (CID 5140045) is 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione is CC(NC1=C(Cl)C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O)c1ccccc1.
What is the InChIKey of 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione?
The InChIKey is HBIZKACQZDETSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O2/c1-10(11-5-3-2-4-6-11)25-16-15(21)17(27)26(18(16)28)14-9-12(19(22,23)24)7-8-13(14)20/h2-10,25H,1H3.
What are the key properties of 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione?
3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione has a molecular weight of 429.23 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione is sourced from PubChem (CID 5140045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).