N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide

C22H26FNO2 — CID 166960776

IUPACN-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide
SMILESCC1(C)CC(CNC(=O)c2ccc(C#CC3=CCCCC3F)cc2)CO1
InChIInChI=1S/C22H26FNO2/c1-22(2)13-17(15-26-22)14-24-21(25)19-11-8-16(9-12-19)7-10-18-5-3-4-6-20(18)23/h5,8-9,11-12,17,20H,3-4,6,13-15H2,1-2H3,(H,24,25)
InChIKeyLYKFGKFIQJFGQC-UHFFFAOYSA-N
MW355.45 g/mol
LogP4.03
Rot. Bonds3

About N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide

N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide (PubChem CID 166960776) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide
PubChem CID166960776
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC NameN-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide
SMILESCC1(C)CC(CNC(=O)c2ccc(C#CC3=CCCCC3F)cc2)CO1
InChIInChI=1S/C22H26FNO2/c1-22(2)13-17(15-26-22)14-24-21(25)19-11-8-16(9-12-19)7-10-18-5-3-4-6-20(18)23/h5,8-9,11-12,17,20H,3-4,6,13-15H2,1-2H3,(H,24,25)
InChIKeyLYKFGKFIQJFGQC-UHFFFAOYSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 54.03
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-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide
CID 166960587
4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide
CID 166960806
1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone
CID 166960702
(5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167675114
4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide
CID 60817167
4-acetamido-N-(cyclohexylmethyl)benzamide
CID 2096141
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine
CID 167587417
N-[(2-chlorocyclopentyl)methyl]-4-cyanobenzamide
CID 114303029
N-(cyclopentylmethyl)-4-sulfanylbenzamide
CID 107022611
4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 110736358
N-(cyclobutylmethyl)-4-(propylamino)benzamide
CID 62170357

Frequently Asked Questions

What is the IUPAC name of N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide?
The IUPAC name of N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide (CID 166960776) is N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide.
What is the SMILES notation for N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide?
The canonical SMILES for N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide is CC1(C)CC(CNC(=O)c2ccc(C#CC3=CCCCC3F)cc2)CO1.
What is the InChIKey of N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide?
The InChIKey is LYKFGKFIQJFGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-22(2)13-17(15-26-22)14-24-21(25)19-11-8-16(9-12-19)7-10-18-5-3-4-6-20(18)23/h5,8-9,11-12,17,20H,3-4,6,13-15H2,1-2H3,(H,24,25).
What are the key properties of N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide?
N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide has a molecular weight of 355.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide is sourced from PubChem (CID 166960776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).