4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole

C21H16Cl2F4N2O2S2 — CID 87466657

IUPAC4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)C1CCN(c2nc(-c3cc(F)cc(Cl)c3)cs2)CC1
InChIInChI=1S/C21H16Cl2F4N2O2S2/c22-14-7-12(8-15(24)10-14)18-11-32-20(28-18)29-5-3-16(4-6-29)33(30,31)19-9-13(21(25,26)27)1-2-17(19)23/h1-2,7-11,16H,3-6H2
InChIKeyYRSHCUOCMPAODS-UHFFFAOYSA-N
MW539.40 g/mol
LogP6.72
Rot. Bonds4

About 4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole

4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole (PubChem CID 87466657) has the molecular formula C21H16Cl2F4N2O2S2 and a molecular weight of 539.40 g/mol. Its IUPAC name is 4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole
PubChem CID87466657
Molecular FormulaC21H16Cl2F4N2O2S2
Molecular Weight539.40 g/mol
Exact Mass538.00
IUPAC Name4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)C1CCN(c2nc(-c3cc(F)cc(Cl)c3)cs2)CC1
InChIInChI=1S/C21H16Cl2F4N2O2S2/c22-14-7-12(8-15(24)10-14)18-11-32-20(28-18)29-5-3-16(4-6-29)33(30,31)19-9-13(21(25,26)27)1-2-17(19)23/h1-2,7-11,16H,3-6H2
InChIKeyYRSHCUOCMPAODS-UHFFFAOYSA-N
XLogP6.72
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.40
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole (CID 87466657) is 4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole is O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)C1CCN(c2nc(-c3cc(F)cc(Cl)c3)cs2)CC1.
What is the InChIKey of 4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole?
The InChIKey is YRSHCUOCMPAODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F4N2O2S2/c22-14-7-12(8-15(24)10-14)18-11-32-20(28-18)29-5-3-16(4-6-29)33(30,31)19-9-13(21(25,26)27)1-2-17(19)23/h1-2,7-11,16H,3-6H2.
What are the key properties of 4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole?
4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole has a molecular weight of 539.40 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluorophenyl)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87466657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).