N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C20H18F2N2O2 — CID 51337726

IUPACN-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESC#Cc1cccc(NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)c1
InChIInChI=1S/C20H18F2N2O2/c1-4-13-7-5-8-14(11-13)23-20(26)18(12(2)3)24-19(25)17-15(21)9-6-10-16(17)22/h1,5-12,18H,2-3H3,(H,23,26)(H,24,25)
InChIKeyALGBGAWBKOCFJY-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.34
Rot. Bonds5

About N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 51337726) has the molecular formula C20H18F2N2O2 and a molecular weight of 356.37 g/mol. Its IUPAC name is N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID51337726
Molecular FormulaC20H18F2N2O2
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC NameN-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESC#Cc1cccc(NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)c1
InChIInChI=1S/C20H18F2N2O2/c1-4-13-7-5-8-14(11-13)23-20(26)18(12(2)3)24-19(25)17-15(21)9-6-10-16(17)22/h1,5-12,18H,2-3H3,(H,23,26)(H,24,25)
InChIKeyALGBGAWBKOCFJY-UHFFFAOYSA-N
XLogP3.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[3-methyl-1-(3-methylanilino)-1-oxobutan-2-yl]benzamide
CID 43006925
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]benzamide
CID 43005455
N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55742227
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138195
N-[1-[4-(dimethylamino)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 78776471
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
CID 4963368
N-[1-(9H-fluoren-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 24637004
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55335505
2,6-difluoro-N-[3-methyl-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]benzamide
CID 46525186
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51148391

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 51337726) is N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is C#Cc1cccc(NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)c1.
What is the InChIKey of N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is ALGBGAWBKOCFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2/c1-4-13-7-5-8-14(11-13)23-20(26)18(12(2)3)24-19(25)17-15(21)9-6-10-16(17)22/h1,5-12,18H,2-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 356.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 51337726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).