4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide

C18H14ClFN2O2 — CID 47049032

IUPAC4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(Cl)cc2F)c1
InChIInChI=1S/C18H14ClFN2O2/c1-3-12-5-4-6-14(9-12)21-17(23)11-22(2)18(24)15-8-7-13(19)10-16(15)20/h1,4-10H,11H2,2H3,(H,21,23)
InChIKeyHCTNUSWSAOGVDC-UHFFFAOYSA-N
MW344.77 g/mol
LogP3.17
Rot. Bonds4

About 4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide

4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide (PubChem CID 47049032) has the molecular formula C18H14ClFN2O2 and a molecular weight of 344.77 g/mol. Its IUPAC name is 4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
PubChem CID47049032
Molecular FormulaC18H14ClFN2O2
Molecular Weight344.77 g/mol
Exact Mass344.07
IUPAC Name4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(Cl)cc2F)c1
InChIInChI=1S/C18H14ClFN2O2/c1-3-12-5-4-6-14(9-12)21-17(23)11-22(2)18(24)15-8-7-13(19)10-16(15)20/h1,4-10H,11H2,2H3,(H,21,23)
InChIKeyHCTNUSWSAOGVDC-UHFFFAOYSA-N
XLogP3.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-fluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38768863
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide
CID 55957168
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide
CID 55993864
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2,4-difluoro-N-methylbenzamide
CID 2502921
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835518
4-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7719433
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 55958188
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 60549809
2-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 78902898
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55810939

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide (CID 47049032) is 4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide is C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(Cl)cc2F)c1.
What is the InChIKey of 4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide?
The InChIKey is HCTNUSWSAOGVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2/c1-3-12-5-4-6-14(9-12)21-17(23)11-22(2)18(24)15-8-7-13(19)10-16(15)20/h1,4-10H,11H2,2H3,(H,21,23).
What are the key properties of 4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide?
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide has a molecular weight of 344.77 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 47049032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).