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

C28H27F2N3O4 — CID 93130426

IUPAC2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C28H27F2N3O4/c1-36-16-15-32(28(35)23-5-3-4-6-24(23)30)18-27(34)33-26(20-7-11-21(29)12-8-20)17-25(31-33)19-9-13-22(37-2)14-10-19/h3-14,26H,15-18H2,1-2H3/t26-/m0/s1
InChIKeyVHZAQURLZGDMNQ-SANMLTNESA-N
MW507.54 g/mol
LogP4.44
Rot. Bonds9

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

2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 93130426) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
PubChem CID93130426
Molecular FormulaC28H27F2N3O4
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C28H27F2N3O4/c1-36-16-15-32(28(35)23-5-3-4-6-24(23)30)18-27(34)33-26(20-7-11-21(29)12-8-20)17-25(31-33)19-9-13-22(37-2)14-10-19/h3-14,26H,15-18H2,1-2H3/t26-/m0/s1
InChIKeyVHZAQURLZGDMNQ-SANMLTNESA-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

2-fluoro-N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93130427
N-[2-[(3S)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 93130080
2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133328
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-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 93132292
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132314
N-[2-[5-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 51067823
N-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98235128
N-[2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 98175015
2-chloro-N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93131940
2-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133659
3-fluoro-N-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 51067949

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 93130426) is 2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is VHZAQURLZGDMNQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-36-16-15-32(28(35)23-5-3-4-6-24(23)30)18-27(34)33-26(20-7-11-21(29)12-8-20)17-25(31-33)19-9-13-22(37-2)14-10-19/h3-14,26H,15-18H2,1-2H3/t26-/m0/s1.
What are the key properties of 2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(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 2-fluoro-N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 93130426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).