3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C28H27F2N3O4 — CID 51067949

IUPAC3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccccc2F)CC1c1ccc(OC)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C28H27F2N3O4/c1-36-15-14-32(28(35)20-6-5-7-21(29)16-20)18-27(34)33-26(19-10-12-22(37-2)13-11-19)17-25(31-33)23-8-3-4-9-24(23)30/h3-13,16,26H,14-15,17-18H2,1-2H3
InChIKeyKUBLEPDBHJPTQY-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.44
Rot. Bonds9

About 3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 51067949) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is 3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
PubChem CID51067949
Molecular FormulaC28H27F2N3O4
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccccc2F)CC1c1ccc(OC)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C28H27F2N3O4/c1-36-15-14-32(28(35)20-6-5-7-21(29)16-20)18-27(34)33-26(19-10-12-22(37-2)13-11-19)17-25(31-33)23-8-3-4-9-24(23)30/h3-13,16,26H,14-15,17-18H2,1-2H3
InChIKeyKUBLEPDBHJPTQY-UHFFFAOYSA-N
XLogP4.44
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 93132292
N-[2-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 51067971
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 98408713
N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 93134232
1-[2-[(3S)-5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93133150
3-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133330
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 98409240
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 93129207
N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 93131479
2-fluoro-N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93130427
2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93130426
N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 93130080

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 51067949) is 3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N1N=C(c2ccccc2F)CC1c1ccc(OC)cc1)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is KUBLEPDBHJPTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-36-15-14-32(28(35)20-6-5-7-21(29)16-20)18-27(34)33-26(19-10-12-22(37-2)13-11-19)17-25(31-33)23-8-3-4-9-24(23)30/h3-13,16,26H,14-15,17-18H2,1-2H3.
What are the key properties of 3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 507.54 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 51067949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).