1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide

C22H17F3N2O2 — CID 109046746

IUPAC1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
SMILESO=C(NCc1ccccc1)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)18-7-4-8-19(13-18)27-21(29)17-11-9-16(10-12-17)20(28)26-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,26,28)(H,27,29)
InChIKeyNYHWCXVCTMYQKG-UHFFFAOYSA-N
MW398.38 g/mol
LogP4.89
Rot. Bonds5

About 1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide

1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 109046746) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
PubChem CID109046746
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
SMILESO=C(NCc1ccccc1)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)18-7-4-8-19(13-18)27-21(29)17-11-9-16(10-12-17)20(28)26-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,26,28)(H,27,29)
InChIKeyNYHWCXVCTMYQKG-UHFFFAOYSA-N
XLogP4.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109055233
4-N-(3-acetamidophenyl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046750
4-(aminomethyl)-N-[3-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 165436567
3-N-benzyl-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109105061
N-benzyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 28638755
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
2-(benzylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109169562
4-(phenylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 2105846
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-N-butyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043779
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
4-sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107020049

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide (CID 109046746) is 1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide is O=C(NCc1ccccc1)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is NYHWCXVCTMYQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c23-22(24,25)18-7-4-8-19(13-18)27-21(29)17-11-9-16(10-12-17)20(28)26-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,26,28)(H,27,29).
What are the key properties of 1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide?
1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 398.38 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 109046746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).