N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

C31H26F3N3O3 — CID 10325133

IUPACN-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H26F3N3O3/c1-37(19-20-9-11-21(12-10-20)31(32,33)34)17-18-40-23-15-13-22(14-16-23)35-30(39)26-7-4-6-25-28(26)36-27-8-3-2-5-24(27)29(25)38/h2-16H,17-19H2,1H3,(H,35,39)(H,36,38)
InChIKeyKONZDKATYIKJPD-UHFFFAOYSA-N
MW545.56 g/mol
LogP6.46
Rot. Bonds8

About N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10325133) has the molecular formula C31H26F3N3O3 and a molecular weight of 545.56 g/mol. Its IUPAC name is N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID10325133
Molecular FormulaC31H26F3N3O3
Molecular Weight545.56 g/mol
Exact Mass545.19
IUPAC NameN-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H26F3N3O3/c1-37(19-20-9-11-21(12-10-20)31(32,33)34)17-18-40-23-15-13-22(14-16-23)35-30(39)26-7-4-6-25-28(26)36-27-8-3-2-5-24(27)29(25)38/h2-16H,17-19H2,1H3,(H,35,39)(H,36,38)
InChIKeyKONZDKATYIKJPD-UHFFFAOYSA-N
XLogP6.46
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 10325133) is N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is CN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is KONZDKATYIKJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O3/c1-37(19-20-9-11-21(12-10-20)31(32,33)34)17-18-40-23-15-13-22(14-16-23)35-30(39)26-7-4-6-25-28(26)36-27-8-3-2-5-24(27)29(25)38/h2-16H,17-19H2,1H3,(H,35,39)(H,36,38).
What are the key properties of N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10325133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).