N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide

C25H28F3N5O2 — CID 10368183

IUPACN-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide
SMILESCN(C)CCN(C)c1ccc(NC(=O)c2ccccc2NCc2ccc(=O)[nH]c2)cc1C(F)(F)F
InChIInChI=1S/C25H28F3N5O2/c1-32(2)12-13-33(3)22-10-9-18(14-20(22)25(26,27)28)31-24(35)19-6-4-5-7-21(19)29-15-17-8-11-23(34)30-16-17/h4-11,14,16,29H,12-13,15H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyVGPMLWUBYZXUFP-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.26
Rot. Bonds9

About N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide

N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide (PubChem CID 10368183) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide
PubChem CID10368183
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC NameN-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide
SMILESCN(C)CCN(C)c1ccc(NC(=O)c2ccccc2NCc2ccc(=O)[nH]c2)cc1C(F)(F)F
InChIInChI=1S/C25H28F3N5O2/c1-32(2)12-13-33(3)22-10-9-18(14-20(22)25(26,27)28)31-24(35)19-6-4-5-7-21(19)29-15-17-8-11-23(34)30-16-17/h4-11,14,16,29H,12-13,15H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyVGPMLWUBYZXUFP-UHFFFAOYSA-N
XLogP4.26
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide?
The IUPAC name of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide (CID 10368183) is N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide?
The canonical SMILES for N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide is CN(C)CCN(C)c1ccc(NC(=O)c2ccccc2NCc2ccc(=O)[nH]c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide?
The InChIKey is VGPMLWUBYZXUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-32(2)12-13-33(3)22-10-9-18(14-20(22)25(26,27)28)31-24(35)19-6-4-5-7-21(19)29-15-17-8-11-23(34)30-16-17/h4-11,14,16,29H,12-13,15H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide?
N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide has a molecular weight of 487.53 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide is sourced from PubChem (CID 10368183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).