3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

C28H28FN3O3 — CID 19409671

IUPAC3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCCOc1ccc(OCc2cccc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)c2)cc1
InChIInChI=1S/C28H28FN3O3/c1-4-34-25-12-14-26(15-13-25)35-18-22-6-5-7-23(16-22)28(33)30-27-19(2)31-32(20(27)3)17-21-8-10-24(29)11-9-21/h5-16H,4,17-18H2,1-3H3,(H,30,33)
InChIKeyARMRCNWWAXHFIY-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.92
Rot. Bonds9

About 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (PubChem CID 19409671) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
PubChem CID19409671
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCCOc1ccc(OCc2cccc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)c2)cc1
InChIInChI=1S/C28H28FN3O3/c1-4-34-25-12-14-26(15-13-25)35-18-22-6-5-7-23(16-22)28(33)30-27-19(2)31-32(20(27)3)17-21-8-10-24(29)11-9-21/h5-16H,4,17-18H2,1-3H3,(H,30,33)
InChIKeyARMRCNWWAXHFIY-UHFFFAOYSA-N
XLogP5.92
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19402000
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19411816
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19409698
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19404180
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19396109
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19411916
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19337872
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19393687
3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346642
3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19341138
3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335979
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19408332

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The IUPAC name of 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (CID 19409671) is 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is CCOc1ccc(OCc2cccc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)c2)cc1.
What is the InChIKey of 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The InChIKey is ARMRCNWWAXHFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-4-34-25-12-14-26(15-13-25)35-18-22-6-5-7-23(16-22)28(33)30-27-19(2)31-32(20(27)3)17-21-8-10-24(29)11-9-21/h5-16H,4,17-18H2,1-3H3,(H,30,33).
What are the key properties of 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide has a molecular weight of 473.55 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is sourced from PubChem (CID 19409671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).