1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone

C22H17BrClF6N3O2S2 — CID 173152937

About 1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone

1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone (PubChem CID 173152937) has the molecular formula C22H17BrClF6N3O2S2 and a molecular weight of 648.88 g/mol. Its IUPAC name is 1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone
• PubChem CID: 173152937
• Molecular Formula: C22H17BrClF6N3O2S2
• Molecular Weight: 648.88 g/mol
• Exact Mass: 646.95
• IUPAC Name: 1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone
• SMILES: Cc1cnc(CC(=O)N2CCC(c3nc(-c4cc(Br)c(C(F)(F)F)c(OC(F)(F)F)c4)c(Cl)s3)CC2)s1
• InChI: InChI=1S/C22H17BrClF6N3O2S2/c1-10-9-31-15(36-10)8-16(34)33-4-2-11(3-5-33)20-32-18(19(24)37-20)12-6-13(23)17(21(25,26)27)14(7-12)35-22(28,29)30/h6-7,9,11H,2-5,8H2,1H3
• InChIKey: QJORPVDOYJXOHB-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone?

The IUPAC name of 1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone (CID 173152937) is 1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone.

What is the SMILES notation for 1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone?

The canonical SMILES for 1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone is Cc1cnc(CC(=O)N2CCC(c3nc(-c4cc(Br)c(C(F)(F)F)c(OC(F)(F)F)c4)c(Cl)s3)CC2)s1.

What is the InChIKey of 1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone?

The InChIKey is QJORPVDOYJXOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClF6N3O2S2/c1-10-9-31-15(36-10)8-16(34)33-4-2-11(3-5-33)20-32-18(19(24)37-20)12-6-13(23)17(21(25,26)27)14(7-12)35-22(28,29)30/h6-7,9,11H,2-5,8H2,1H3.

What are the key properties of 1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone?

1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 648.88 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 173152937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).