[4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone

C22H17ClF6N4O2S2 — CID 90339812

About [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone

[4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 90339812) has the molecular formula C22H17ClF6N4O2S2 and a molecular weight of 582.98 g/mol. Its IUPAC name is [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
• PubChem CID: 90339812
• Molecular Formula: C22H17ClF6N4O2S2
• Molecular Weight: 582.98 g/mol
• Exact Mass: 582.04
• IUPAC Name: [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
• SMILES: O=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC(N2CCN(C(=O)c3cscn3)C(C(F)(F)F)C2)C1
• InChI: InChI=1S/C22H17ClF6N4O2S2/c23-17-13-2-1-11(21(24,25)26)5-15(13)37-18(17)20(35)32-6-12(7-32)31-3-4-33(16(8-31)22(27,28)29)19(34)14-9-36-10-30-14/h1-2,5,9-10,12,16H,3-4,6-8H2
• InChIKey: FLPQPTDGFYTKBC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 56.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.98
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone?

The IUPAC name of [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 90339812) is [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone?

The canonical SMILES for [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC(N2CCN(C(=O)c3cscn3)C(C(F)(F)F)C2)C1.

What is the InChIKey of [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone?

The InChIKey is FLPQPTDGFYTKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF6N4O2S2/c23-17-13-2-1-11(21(24,25)26)5-15(13)37-18(17)20(35)32-6-12(7-32)31-3-4-33(16(8-31)22(27,28)29)19(34)14-9-36-10-30-14/h1-2,5,9-10,12,16H,3-4,6-8H2.

What are the key properties of [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone?

[4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 582.98 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 90339812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).