N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide

C21H22F3NO — CID 166960587

IUPACN-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide
SMILESCC1(CNC(=O)c2ccc(C#CC3=CCCCC3F)cc2)CC(F)(F)C1
InChIInChI=1S/C21H22F3NO/c1-20(12-21(23,24)13-20)14-25-19(26)17-10-7-15(8-11-17)6-9-16-4-2-3-5-18(16)22/h4,7-8,10-11,18H,2-3,5,12-14H2,1H3,(H,25,26)
InChIKeyRLZVNYJTMRNPNY-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.65
Rot. Bonds3

About N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide

N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide (PubChem CID 166960587) has the molecular formula C21H22F3NO and a molecular weight of 361.41 g/mol. Its IUPAC name is N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide
PubChem CID166960587
Molecular FormulaC21H22F3NO
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC NameN-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide
SMILESCC1(CNC(=O)c2ccc(C#CC3=CCCCC3F)cc2)CC(F)(F)C1
InChIInChI=1S/C21H22F3NO/c1-20(12-21(23,24)13-20)14-25-19(26)17-10-7-15(8-11-17)6-9-16-4-2-3-5-18(16)22/h4,7-8,10-11,18H,2-3,5,12-14H2,1H3,(H,25,26)
InChIKeyRLZVNYJTMRNPNY-UHFFFAOYSA-N
XLogP4.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide
CID 166960806
N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide
CID 166960776
1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone
CID 166960702
N-[[1-(cyclopropylamino)cyclopentyl]methyl]-4-[2-(3,4-difluorophenyl)ethynyl]benzamide
CID 162688806
4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride
CID 167656759
4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide
CID 166960801
4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 162688790
4-(3-aminoprop-1-ynyl)-N-(1-cyclohexylethyl)benzamide
CID 62406547
4-(ethylamino)-N-[(1-methylcyclopentyl)methyl]benzamide
CID 63830909
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopentyl)benzamide
CID 79872322
4-(bromomethyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 102851764
N-[(1-methylcyclopentyl)methyl]-4-sulfamoylbenzamide
CID 63821642

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide?
The IUPAC name of N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide (CID 166960587) is N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide.
What is the SMILES notation for N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide?
The canonical SMILES for N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide is CC1(CNC(=O)c2ccc(C#CC3=CCCCC3F)cc2)CC(F)(F)C1.
What is the InChIKey of N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide?
The InChIKey is RLZVNYJTMRNPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO/c1-20(12-21(23,24)13-20)14-25-19(26)17-10-7-15(8-11-17)6-9-16-4-2-3-5-18(16)22/h4,7-8,10-11,18H,2-3,5,12-14H2,1H3,(H,25,26).
What are the key properties of N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide?
N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide has a molecular weight of 361.41 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide is sourced from PubChem (CID 166960587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).