N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide

C22H21FN2O2 — CID 55992203

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)C2(c3cccc(F)c3)CCC2)c1
InChIInChI=1S/C22H21FN2O2/c1-3-16-7-4-10-19(13-16)24-20(26)15-25(2)21(27)22(11-6-12-22)17-8-5-9-18(23)14-17/h1,4-5,7-10,13-14H,6,11-12,15H2,2H3,(H,24,26)
InChIKeyIRBXYLNEDSGSTA-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.33
Rot. Bonds5

About N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide (PubChem CID 55992203) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide
PubChem CID55992203
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)C2(c3cccc(F)c3)CCC2)c1
InChIInChI=1S/C22H21FN2O2/c1-3-16-7-4-10-19(13-16)24-20(26)15-25(2)21(27)22(11-6-12-22)17-8-5-9-18(23)14-17/h1,4-5,7-10,13-14H,6,11-12,15H2,2H3,(H,24,26)
InChIKeyIRBXYLNEDSGSTA-UHFFFAOYSA-N
XLogP3.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.33
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

N-[2-(2-ethylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide
CID 134022471
N-(3-ethynylphenyl)-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 46535412
1-(3-fluorophenyl)-N-methyl-N-(2-methylpropyl)cyclopentane-1-carboxamide
CID 55590411
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
4-[[1-(3-fluorophenyl)cyclobutanecarbonyl]-methylamino]butanoic acid
CID 119173402
N-(3-acetamidophenyl)-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 26114516
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
CID 60550046
1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide
CID 55514323
1-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 55329322
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]acetamide
CID 55959084
[2-(3-fluoroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2387321
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 8621105

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide (CID 55992203) is N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide is C#Cc1cccc(NC(=O)CN(C)C(=O)C2(c3cccc(F)c3)CCC2)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide?
The InChIKey is IRBXYLNEDSGSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-3-16-7-4-10-19(13-16)24-20(26)15-25(2)21(27)22(11-6-12-22)17-8-5-9-18(23)14-17/h1,4-5,7-10,13-14H,6,11-12,15H2,2H3,(H,24,26).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide has a molecular weight of 364.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 55992203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).