2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C23H27F3N4O3S — CID 123211981

About 2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 123211981) has the molecular formula C23H27F3N4O3S and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• PubChem CID: 123211981
• Molecular Formula: C23H27F3N4O3S
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.18
• IUPAC Name: 2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• SMILES: Cc1nc(C)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)CC2)s1
• InChI: InChI=1S/C23H27F3N4O3S/c1-13-19(12-20(31)32)30(28-21(13)23(24,25)26)16-4-6-17(7-5-16)33-18-8-10-29(11-9-18)22-14(2)27-15(3)34-22/h4-7,13,18-19H,8-12H2,1-3H3,(H,31,32)
• InChIKey: WMGSUPWZBPDBLU-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The IUPAC name of 2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 123211981) is 2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

What is the SMILES notation for 2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The canonical SMILES for 2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is Cc1nc(C)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)C4CC(=O)O)cc3)CC2)s1.

What is the InChIKey of 2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The InChIKey is WMGSUPWZBPDBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3S/c1-13-19(12-20(31)32)30(28-21(13)23(24,25)26)16-4-6-17(7-5-16)33-18-8-10-29(11-9-18)22-14(2)27-15(3)34-22/h4-7,13,18-19H,8-12H2,1-3H3,(H,31,32).

What are the key properties of 2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 496.56 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 123211981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).