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

C21H23F3N4O3S — CID 123153593

IUPAC2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCC1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4nccs4)CC3)cc2)C1CC(=O)O
InChIInChI=1S/C21H23F3N4O3S/c1-13-17(12-18(29)30)28(26-19(13)21(22,23)24)14-2-4-15(5-3-14)31-16-6-9-27(10-7-16)20-25-8-11-32-20/h2-5,8,11,13,16-17H,6-7,9-10,12H2,1H3,(H,29,30)
InChIKeyFXRRDOPZBSBXDL-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.41
Rot. Bonds6

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

2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 123153593) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID123153593
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCC1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4nccs4)CC3)cc2)C1CC(=O)O
InChIInChI=1S/C21H23F3N4O3S/c1-13-17(12-18(29)30)28(26-19(13)21(22,23)24)14-2-4-15(5-3-14)31-16-6-9-27(10-7-16)20-25-8-11-32-20/h2-5,8,11,13,16-17H,6-7,9-10,12H2,1H3,(H,29,30)
InChIKeyFXRRDOPZBSBXDL-UHFFFAOYSA-N
XLogP4.41
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 123153593) is 2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is CC1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4nccs4)CC3)cc2)C1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is FXRRDOPZBSBXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-13-17(12-18(29)30)28(26-19(13)21(22,23)24)14-2-4-15(5-3-14)31-16-6-9-27(10-7-16)20-25-8-11-32-20/h2-5,8,11,13,16-17H,6-7,9-10,12H2,1H3,(H,29,30).
What are the key properties of 2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 468.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[4-[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 123153593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).