5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one

C25H24Cl2F3N3O — CID 547189

IUPAC5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one
SMILESCN(C)CCC/N=C1\CC(c2ccc(C(F)(F)F)cc2)Cc2[nH]c3c(Cl)cc(Cl)cc3c(=O)c21
InChIInChI=1S/C25H24Cl2F3N3O/c1-33(2)9-3-8-31-20-10-15(14-4-6-16(7-5-14)25(28,29)30)11-21-22(20)24(34)18-12-17(26)13-19(27)23(18)32-21/h4-7,12-13,15H,3,8-11H2,1-2H3,(H,32,34)/b31-20+
InChIKeyKSWLOMZLHFMSKS-AJBULDERSA-N
MW510.39 g/mol
LogP6.32
Rot. Bonds5

About 5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one

5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one (PubChem CID 547189) has the molecular formula C25H24Cl2F3N3O and a molecular weight of 510.39 g/mol. Its IUPAC name is 5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one.

Molecular Properties

Compound Name5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one
PubChem CID547189
Molecular FormulaC25H24Cl2F3N3O
Molecular Weight510.39 g/mol
Exact Mass509.12
IUPAC Name5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one
SMILESCN(C)CCC/N=C1\CC(c2ccc(C(F)(F)F)cc2)Cc2[nH]c3c(Cl)cc(Cl)cc3c(=O)c21
InChIInChI=1S/C25H24Cl2F3N3O/c1-33(2)9-3-8-31-20-10-15(14-4-6-16(7-5-14)25(28,29)30)11-21-22(20)24(34)18-12-17(26)13-19(27)23(18)32-21/h4-7,12-13,15H,3,8-11H2,1-2H3,(H,32,34)/b31-20+
InChIKeyKSWLOMZLHFMSKS-AJBULDERSA-N
XLogP6.32
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.39
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one?
The IUPAC name of 5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one (CID 547189) is 5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one.
What is the SMILES notation for 5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one?
The canonical SMILES for 5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one is CN(C)CCC/N=C1\CC(c2ccc(C(F)(F)F)cc2)Cc2[nH]c3c(Cl)cc(Cl)cc3c(=O)c21.
What is the InChIKey of 5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one?
The InChIKey is KSWLOMZLHFMSKS-AJBULDERSA-N. The full InChI is InChI=1S/C25H24Cl2F3N3O/c1-33(2)9-3-8-31-20-10-15(14-4-6-16(7-5-14)25(28,29)30)11-21-22(20)24(34)18-12-17(26)13-19(27)23(18)32-21/h4-7,12-13,15H,3,8-11H2,1-2H3,(H,32,34)/b31-20+.
What are the key properties of 5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one?
5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one has a molecular weight of 510.39 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-1-[3-(dimethylamino)propylimino]-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridin-9-one is sourced from PubChem (CID 547189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).