2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole

C21H20ClF3N4O3S2 — CID 71657254

IUPAC2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2cnc(OC(C3CCN(c4ncc(Cl)cn4)CC3)C(F)(F)F)s2)cc1
InChIInChI=1S/C21H20ClF3N4O3S2/c1-34(30,31)16-4-2-13(3-5-16)17-12-28-20(33-17)32-18(21(23,24)25)14-6-8-29(9-7-14)19-26-10-15(22)11-27-19/h2-5,10-12,14,18H,6-9H2,1H3
InChIKeyQMVRRVHYTPXYRP-UHFFFAOYSA-N
MW533.00 g/mol
LogP4.88
Rot. Bonds6

About 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole

2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 71657254) has the molecular formula C21H20ClF3N4O3S2 and a molecular weight of 533.00 g/mol. Its IUPAC name is 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID71657254
Molecular FormulaC21H20ClF3N4O3S2
Molecular Weight533.00 g/mol
Exact Mass532.06
IUPAC Name2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2cnc(OC(C3CCN(c4ncc(Cl)cn4)CC3)C(F)(F)F)s2)cc1
InChIInChI=1S/C21H20ClF3N4O3S2/c1-34(30,31)16-4-2-13(3-5-16)17-12-28-20(33-17)32-18(21(23,24)25)14-6-8-29(9-7-14)19-26-10-15(22)11-27-19/h2-5,10-12,14,18H,6-9H2,1H3
InChIKeyQMVRRVHYTPXYRP-UHFFFAOYSA-N
XLogP4.88
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole 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-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole (CID 71657254) is 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole is CS(=O)(=O)c1ccc(-c2cnc(OC(C3CCN(c4ncc(Cl)cn4)CC3)C(F)(F)F)s2)cc1.
What is the InChIKey of 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is QMVRRVHYTPXYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3S2/c1-34(30,31)16-4-2-13(3-5-16)17-12-28-20(33-17)32-18(21(23,24)25)14-6-8-29(9-7-14)19-26-10-15(22)11-27-19/h2-5,10-12,14,18H,6-9H2,1H3.
What are the key properties of 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole?
2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 533.00 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethoxy]-5-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 71657254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).