N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide

C23H26FN3O2 — CID 55961180

IUPACN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)CCCOc3ccccc3F)c2)n1
InChIInChI=1S/C23H26FN3O2/c1-17-13-18(2)27(26-17)16-20-8-5-7-19(14-20)15-25-23(28)11-6-12-29-22-10-4-3-9-21(22)24/h3-5,7-10,13-14H,6,11-12,15-16H2,1-2H3,(H,25,28)
InChIKeyVINCSRXTWMEORF-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.16
Rot. Bonds9

About N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide

N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide (PubChem CID 55961180) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide
PubChem CID55961180
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC NameN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)CCCOc3ccccc3F)c2)n1
InChIInChI=1S/C23H26FN3O2/c1-17-13-18(2)27(26-17)16-20-8-5-7-19(14-20)15-25-23(28)11-6-12-29-22-10-4-3-9-21(22)24/h3-5,7-10,13-14H,6,11-12,15-16H2,1-2H3,(H,25,28)
InChIKeyVINCSRXTWMEORF-UHFFFAOYSA-N
XLogP4.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide
CID 55769248
3-(3-bromo-4-methoxyphenyl)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
CID 55769053
N-[(3-chlorophenyl)methyl]-3-(2-fluorophenoxy)propanamide
CID 51158751
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55855558
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-morpholin-4-ylacetamide
CID 75499508
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55854510
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490246
2-[4-(2-fluorophenoxy)butanoylamino]acetic acid
CID 110466152
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86902338
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55855031
N-[(4-cyanophenyl)methyl]-4-(2-fluorophenoxy)butanamide
CID 60549854
N-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenoxy)propanamide
CID 51143155

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide?
The IUPAC name of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide (CID 55961180) is N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide.
What is the SMILES notation for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide?
The canonical SMILES for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide is Cc1cc(C)n(Cc2cccc(CNC(=O)CCCOc3ccccc3F)c2)n1.
What is the InChIKey of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide?
The InChIKey is VINCSRXTWMEORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-17-13-18(2)27(26-17)16-20-8-5-7-19(14-20)15-25-23(28)11-6-12-29-22-10-4-3-9-21(22)24/h3-5,7-10,13-14H,6,11-12,15-16H2,1-2H3,(H,25,28).
What are the key properties of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide?
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide has a molecular weight of 395.48 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide is sourced from PubChem (CID 55961180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).