4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide

C28H28FN3O3 — CID 51069766

IUPAC4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
SMILESCOCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H28FN3O3/c1-20-8-7-11-24(18-20)35-28-25(26(30-31(28)2)21-9-5-4-6-10-21)19-32(16-17-34-3)27(33)22-12-14-23(29)15-13-22/h4-15,18H,16-17,19H2,1-3H3
InChIKeyIIBUXGINJAAEMA-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.62
Rot. Bonds9

About 4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide

4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide (PubChem CID 51069766) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
PubChem CID51069766
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
SMILESCOCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H28FN3O3/c1-20-8-7-11-24(18-20)35-28-25(26(30-31(28)2)21-9-5-4-6-10-21)19-32(16-17-34-3)27(33)22-12-14-23(29)15-13-22/h4-15,18H,16-17,19H2,1-3H3
InChIKeyIIBUXGINJAAEMA-UHFFFAOYSA-N
XLogP5.62
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 51069810
4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
CID 51069774
N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-fluoro-N-propylbenzamide
CID 51069649
N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
CID 51069802
2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136470
N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-propylcyclobutanecarboxamide
CID 51069808
2-chloro-N-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 51069611
3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid
CID 46042318
2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 51069817
3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069229
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol
CID 42843240
N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 51069639

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide (CID 51069766) is 4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide is COCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide?
The InChIKey is IIBUXGINJAAEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-20-8-7-11-24(18-20)35-28-25(26(30-31(28)2)21-9-5-4-6-10-21)19-32(16-17-34-3)27(33)22-12-14-23(29)15-13-22/h4-15,18H,16-17,19H2,1-3H3.
What are the key properties of 4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide?
4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide has a molecular weight of 473.55 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 51069766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).