[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone

C20H17Cl2F7N2O2S — CID 151086613

About [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone

[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone (PubChem CID 151086613) has the molecular formula C20H17Cl2F7N2O2S and a molecular weight of 553.33 g/mol. Its IUPAC name is [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone
• PubChem CID: 151086613
• Molecular Formula: C20H17Cl2F7N2O2S
• Molecular Weight: 553.33 g/mol
• Exact Mass: 552.03
• IUPAC Name: [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone
• SMILES: CCc1nc(C(=O)N2CCC(F)CC2)c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c2Cl)s1
• InChI: InChI=1S/C20H17Cl2F7N2O2S/c1-2-12-30-15(17(32)31-7-5-9(23)6-8-31)16(34-12)10-3-4-11(14(22)13(10)21)18(33,19(24,25)26)20(27,28)29/h3-4,9,33H,2,5-8H2,1H3
• InChIKey: MLFWHVRPHHOPHV-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.33
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone?

The IUPAC name of [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone (CID 151086613) is [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone.

What is the SMILES notation for [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone?

The canonical SMILES for [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone is CCc1nc(C(=O)N2CCC(F)CC2)c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c2Cl)s1.

What is the InChIKey of [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone?

The InChIKey is MLFWHVRPHHOPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F7N2O2S/c1-2-12-30-15(17(32)31-7-5-9(23)6-8-31)16(34-12)10-3-4-11(14(22)13(10)21)18(33,19(24,25)26)20(27,28)29/h3-4,9,33H,2,5-8H2,1H3.

What are the key properties of [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone?

[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone has a molecular weight of 553.33 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone is sourced from PubChem (CID 151086613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).