3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione

C25H21ClFN3O2 — CID 110585913

IUPAC3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1c(Cl)cccc1NC1=C(c2ccc(F)cc2)C(=O)N(c2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C25H21ClFN3O2/c1-15-20(26)5-4-6-21(15)28-23-22(16-7-9-17(27)10-8-16)24(31)30(25(23)32)19-13-11-18(12-14-19)29(2)3/h4-14,28H,1-3H3
InChIKeyQSVHXSXKCHXNNN-UHFFFAOYSA-N
MW449.91 g/mol
LogP5.25
Rot. Bonds5

About 3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione

3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110585913) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110585913
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1c(Cl)cccc1NC1=C(c2ccc(F)cc2)C(=O)N(c2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C25H21ClFN3O2/c1-15-20(26)5-4-6-21(15)28-23-22(16-7-9-17(27)10-8-16)24(31)30(25(23)32)19-13-11-18(12-14-19)29(2)3/h4-14,28H,1-3H3
InChIKeyQSVHXSXKCHXNNN-UHFFFAOYSA-N
XLogP5.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585924
3-[4-(dimethylamino)anilino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595070
1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-4-phenylpyrrole-2,5-dione
CID 110595918
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110599799
3-(3-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586413
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586852
3-(3-chloro-2-methylanilino)-1-(4-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588286
3-(3-chloro-2-methylanilino)-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595876
1-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586763
3-(3-chloro-2-methylanilino)-1-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587137
N-[4-[3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587161
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599430

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110585913) is 3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione is Cc1c(Cl)cccc1NC1=C(c2ccc(F)cc2)C(=O)N(c2ccc(N(C)C)cc2)C1=O.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is QSVHXSXKCHXNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c1-15-20(26)5-4-6-21(15)28-23-22(16-7-9-17(27)10-8-16)24(31)30(25(23)32)19-13-11-18(12-14-19)29(2)3/h4-14,28H,1-3H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 449.91 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).