2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C29H28F4N2O3 — CID 90176463

About 2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90176463) has the molecular formula C29H28F4N2O3 and a molecular weight of 528.55 g/mol. Its IUPAC name is 2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• PubChem CID: 90176463
• Molecular Formula: C29H28F4N2O3
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• SMILES: CCC1C(C(F)(F)F)=NN(c2ccc(Cc3ccc(-c4cc(OC)ccc4F)cc3C)cc2)C1CC(=O)O
• InChI: InChI=1S/C29H28F4N2O3/c1-4-23-26(16-27(36)37)35(34-28(23)29(31,32)33)21-9-5-18(6-10-21)14-19-7-8-20(13-17(19)2)24-15-22(38-3)11-12-25(24)30/h5-13,15,23,26H,4,14,16H2,1-3H3,(H,36,37)
• InChIKey: ODPBHDCZTYQTGE-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The IUPAC name of 2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90176463) is 2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

What is the SMILES notation for 2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The canonical SMILES for 2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is CCC1C(C(F)(F)F)=NN(c2ccc(Cc3ccc(-c4cc(OC)ccc4F)cc3C)cc2)C1CC(=O)O.

What is the InChIKey of 2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The InChIKey is ODPBHDCZTYQTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N2O3/c1-4-23-26(16-27(36)37)35(34-28(23)29(31,32)33)21-9-5-18(6-10-21)14-19-7-8-20(13-17(19)2)24-15-22(38-3)11-12-25(24)30/h5-13,15,23,26H,4,14,16H2,1-3H3,(H,36,37).

What are the key properties of 2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 528.55 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-ethyl-2-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90176463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).