3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C22H17F3N4O — CID 130404988

IUPAC3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc1C#N
InChIInChI=1S/C22H17F3N4O/c1-13-6-7-14(9-19(13)16-8-15(11-26)20(27-2)28-12-16)21(30)29-18-5-3-4-17(10-18)22(23,24)25/h3-10,12H,1-2H3,(H,27,28)(H,29,30)
InChIKeyHSQULGLUNVRQEC-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.24
Rot. Bonds4

About 3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 130404988) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is 3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID130404988
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc1C#N
InChIInChI=1S/C22H17F3N4O/c1-13-6-7-14(9-19(13)16-8-15(11-26)20(27-2)28-12-16)21(30)29-18-5-3-4-17(10-18)22(23,24)25/h3-10,12H,1-2H3,(H,27,28)(H,29,30)
InChIKeyHSQULGLUNVRQEC-UHFFFAOYSA-N
XLogP5.24
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 130405161
3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609
N-[4-methyl-3-(4-pyrazol-1-ylphenyl)phenyl]-3-(trifluoromethyl)benzamide
CID 46842664
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 137143953
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 144732168

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 130404988) is 3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is CNc1ncc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc1C#N.
What is the InChIKey of 3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HSQULGLUNVRQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c1-13-6-7-14(9-19(13)16-8-15(11-26)20(27-2)28-12-16)21(30)29-18-5-3-4-17(10-18)22(23,24)25/h3-10,12H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 410.40 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 130404988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).