2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

C29H34F6N4OS — CID 23648855

IUPAC2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(C)(C)c1cc(-c2nc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C(F)(F)F)CC3)cs2)cc(C(C)(C)C)c1
InChIInChI=1S/C29H34F6N4OS/c1-26(2,3)19-11-18(12-20(13-19)27(4,5)6)25-36-21(16-41-25)17-7-9-38(10-8-17)24(40)15-39-23(29(33,34)35)14-22(37-39)28(30,31)32/h11-14,16-17H,7-10,15H2,1-6H3
InChIKeyDFZDSRUBWVBEPM-UHFFFAOYSA-N
MW600.67 g/mol
LogP8.05
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 23648855) has the molecular formula C29H34F6N4OS and a molecular weight of 600.67 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
PubChem CID23648855
Molecular FormulaC29H34F6N4OS
Molecular Weight600.67 g/mol
Exact Mass600.24
IUPAC Name2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(C)(C)c1cc(-c2nc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C(F)(F)F)CC3)cs2)cc(C(C)(C)C)c1
InChIInChI=1S/C29H34F6N4OS/c1-26(2,3)19-11-18(12-20(13-19)27(4,5)6)25-36-21(16-41-25)17-7-9-38(10-8-17)24(40)15-39-23(29(33,34)35)14-22(37-39)28(30,31)32/h11-14,16-17H,7-10,15H2,1-6H3
InChIKeyDFZDSRUBWVBEPM-UHFFFAOYSA-N
XLogP8.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (CID 23648855) is 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is CC(C)(C)c1cc(-c2nc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C(F)(F)F)CC3)cs2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is DFZDSRUBWVBEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N4OS/c1-26(2,3)19-11-18(12-20(13-19)27(4,5)6)25-36-21(16-41-25)17-7-9-38(10-8-17)24(40)15-39-23(29(33,34)35)14-22(37-39)28(30,31)32/h11-14,16-17H,7-10,15H2,1-6H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 600.67 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 23648855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).