benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C32H23F3N4O3 — CID 129050572

IUPACbenzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]c(=O)ccc2c1.NC(=O)c1ccccc1
InChIInChI=1S/C25H16F3N3O2.C7H7NO/c1-15-5-7-19(24(33)30-21-4-2-3-20(13-21)25(26,27)28)12-17(15)8-6-16-11-18-9-10-22(32)31-23(18)29-14-16;8-7(9)6-4-2-1-3-5-6/h2-5,7,9-14H,1H3,(H,30,33)(H,29,31,32);1-5H,(H2,8,9)
InChIKeyOQTSHWPCSAZSDG-UHFFFAOYSA-N
MW568.56 g/mol
LogP5.69
Rot. Bonds3

About benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide

benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 129050572) has the molecular formula C32H23F3N4O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Namebenzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID129050572
Molecular FormulaC32H23F3N4O3
Molecular Weight568.56 g/mol
Exact Mass568.17
IUPAC Namebenzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]c(=O)ccc2c1.NC(=O)c1ccccc1
InChIInChI=1S/C25H16F3N3O2.C7H7NO/c1-15-5-7-19(24(33)30-21-4-2-3-20(13-21)25(26,27)28)12-17(15)8-6-16-11-18-9-10-22(32)31-23(18)29-14-16;8-7(9)6-4-2-1-3-5-6/h2-5,7,9-14H,1H3,(H,30,33)(H,29,31,32);1-5H,(H2,8,9)
InChIKeyOQTSHWPCSAZSDG-UHFFFAOYSA-N
XLogP5.69
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609
2-N-[3-(trifluoromethyl)phenyl]naphthalene-2,7-dicarboxamide
CID 68648982
4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]benzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]benzamide;3-methyl-N-[4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 157228340
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
N-[3-[2-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide
CID 130315588
2-methyl-6-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-4-carboxamide
CID 110698735
3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 130404988
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 137143953
2,3-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-dihydroquinoxaline-6-carboxamide
CID 23474550

Frequently Asked Questions

What is the IUPAC name of benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 129050572) is benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]c(=O)ccc2c1.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OQTSHWPCSAZSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O2.C7H7NO/c1-15-5-7-19(24(33)30-21-4-2-3-20(13-21)25(26,27)28)12-17(15)8-6-16-11-18-9-10-22(32)31-23(18)29-14-16;8-7(9)6-4-2-1-3-5-6/h2-5,7,9-14H,1H3,(H,30,33)(H,29,31,32);1-5H,(H2,8,9).
What are the key properties of benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 568.56 g/mol, XLogP of 5.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 129050572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).