2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C23H25F3N4OS — CID 45109866

IUPAC2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CCc3ccccc3)cs2)CC1
InChIInChI=1S/C23H25F3N4OS/c1-16-13-20(23(24,25)26)28-30(16)14-21(31)29-11-9-18(10-12-29)22-27-19(15-32-22)8-7-17-5-3-2-4-6-17/h2-6,13,15,18H,7-12,14H2,1H3
InChIKeyJJCCJMBLBGESMK-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.86
Rot. Bonds6

About 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 45109866) has the molecular formula C23H25F3N4OS and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID45109866
Molecular FormulaC23H25F3N4OS
Molecular Weight462.54 g/mol
Exact Mass462.17
IUPAC Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CCc3ccccc3)cs2)CC1
InChIInChI=1S/C23H25F3N4OS/c1-16-13-20(23(24,25)26)28-30(16)14-21(31)29-11-9-18(10-12-29)22-27-19(15-32-22)8-7-17-5-3-2-4-6-17/h2-6,13,15,18H,7-12,14H2,1H3
InChIKeyJJCCJMBLBGESMK-UHFFFAOYSA-N
XLogP4.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 45109866) is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CCc3ccccc3)cs2)CC1.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is JJCCJMBLBGESMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4OS/c1-16-13-20(23(24,25)26)28-30(16)14-21(31)29-11-9-18(10-12-29)22-27-19(15-32-22)8-7-17-5-3-2-4-6-17/h2-6,13,15,18H,7-12,14H2,1H3.
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 462.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 45109866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).