3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide

C25H19F3N4O3 — CID 46276166

IUPAC3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc3nc(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H19F3N4O3/c1-14-11-23(29-18-5-3-4-17(12-18)25(26,27)28)31-21-8-7-19(13-20(14)21)30-24(33)16-6-9-22(32(34)35)15(2)10-16/h3-13H,1-2H3,(H,29,31)(H,30,33)
InChIKeyXOTGUIVRZXEWER-UHFFFAOYSA-N
MW480.45 g/mol
LogP6.77
Rot. Bonds5

About 3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide

3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide (PubChem CID 46276166) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide
PubChem CID46276166
Molecular FormulaC25H19F3N4O3
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Name3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc3nc(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H19F3N4O3/c1-14-11-23(29-18-5-3-4-17(12-18)25(26,27)28)31-21-8-7-19(13-20(14)21)30-24(33)16-6-9-22(32(34)35)15(2)10-16/h3-13H,1-2H3,(H,29,31)(H,30,33)
InChIKeyXOTGUIVRZXEWER-UHFFFAOYSA-N
XLogP6.77
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(diethylamino)-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]benzamide
CID 46276168
2-methoxy-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]benzamide
CID 46276156
N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 20910556
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
N-(3-methylphenyl)-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109162234
3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
CID 5234322
4-methyl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 18823000
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
N-[3-(dimethylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 84577418
2-[3-(trifluoromethyl)anilino]quinoline-7-carboxylic acid
CID 174186287

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide (CID 46276166) is 3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc3nc(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide?
The InChIKey is XOTGUIVRZXEWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c1-14-11-23(29-18-5-3-4-17(12-18)25(26,27)28)31-21-8-7-19(13-20(14)21)30-24(33)16-6-9-22(32(34)35)15(2)10-16/h3-13H,1-2H3,(H,29,31)(H,30,33).
What are the key properties of 3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide?
3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide has a molecular weight of 480.45 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-4-nitrobenzamide is sourced from PubChem (CID 46276166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).