2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C25H25ClF4N2O5S2 — CID 158663909

About 2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 158663909) has the molecular formula C25H25ClF4N2O5S2 and a molecular weight of 609.06 g/mol. Its IUPAC name is 2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
• PubChem CID: 158663909
• Molecular Formula: C25H25ClF4N2O5S2
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.08
• IUPAC Name: 2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
• SMILES: C[C@H](c1ccccc1)N1CCC(Oc2cc(F)c(S(=O)(=O)Cc3nccs3)cc2Cl)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24ClFN2O3S2.C2HF3O2/c1-16(17-5-3-2-4-6-17)27-10-7-18(8-11-27)30-21-14-20(25)22(13-19(21)24)32(28,29)15-23-26-9-12-31-23;3-2(4,5)1(6)7/h2-6,9,12-14,16,18H,7-8,10-11,15H2,1H3;(H,6,7)/t16-;/m1./s1
• InChIKey: BPBCALCVHIMPBR-PKLMIRHRSA-N
• XLogP: 6.15
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 158663909) is 2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is C[C@H](c1ccccc1)N1CCC(Oc2cc(F)c(S(=O)(=O)Cc3nccs3)cc2Cl)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?

The InChIKey is BPBCALCVHIMPBR-PKLMIRHRSA-N. The full InChI is InChI=1S/C23H24ClFN2O3S2.C2HF3O2/c1-16(17-5-3-2-4-6-17)27-10-7-18(8-11-27)30-21-14-20(25)22(13-19(21)24)32(28,29)15-23-26-9-12-31-23;3-2(4,5)1(6)7/h2-6,9,12-14,16,18H,7-8,10-11,15H2,1H3;(H,6,7)/t16-;/m1./s1.

What are the key properties of 2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?

2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 609.06 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158663909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).