(2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone

C112H94F14N4O12S4 — CID 162088661

About (2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone

(2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone (PubChem CID 162088661) has the molecular formula C112H94F14N4O12S4 and a molecular weight of 2082.24 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone.

Molecular Properties

• Compound Name: (2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone
• PubChem CID: 162088661
• Molecular Formula: C112H94F14N4O12S4
• Molecular Weight: 2082.24 g/mol
• Exact Mass: 2080.55
• IUPAC Name: (2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone
• SMILES: Cc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(CCN3CC(C(F)(F)F)C3)cc2)c(C)c1.Cc1ccc(C)c(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(CCN3CC(C(F)(F)F)C3)cc2)c1.O=C(c1ccc(F)cc1)c1sc2cc(O)ccc2c1Oc1ccc(CCN2CC(C(F)(F)F)C2)cc1.O=C(c1ccccc1F)c1sc2cc(O)ccc2c1Oc1ccc(CCN2CC(C(F)(F)F)C2)cc1
• InChI: InChI=1S/2C29H26F3NO3S.2C27H21F4NO3S/c1-17-3-9-23(18(2)13-17)26(35)28-27(24-10-6-21(34)14-25(24)37-28)36-22-7-4-19(5-8-22)11-12-33-15-20(16-33)29(30,31)32;1-17-3-4-18(2)24(13-17)26(35)28-27(23-10-7-21(34)14-25(23)37-28)36-22-8-5-19(6-9-22)11-12-33-15-20(16-33)29(30,31)32;28-19-5-3-17(4-6-19)24(34)26-25(22-10-7-20(33)13-23(22)36-26)35-21-8-1-16(2-9-21)11-12-32-14-18(15-32)27(29,30)31;28-22-4-2-1-3-20(22)24(34)26-25(21-10-7-18(33)13-23(21)36-26)35-19-8-5-16(6-9-19)11-12-32-14-17(15-32)27(29,30)31/h2*3-10,13-14,20,34H,11-12,15-16H2,1-2H3;1-10,13,18,33H,11-12,14-15H2;1-10,13,17,33H,11-12,14-15H2
• InChIKey: ZDHNMLNETMLQTQ-UHFFFAOYSA-N
• XLogP: 28.18
• TPSA: 199.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.24
LogP ≤ 5	28.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone?

The IUPAC name of (2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone (CID 162088661) is (2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone.

What is the SMILES notation for (2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone?

The canonical SMILES for (2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone is Cc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(CCN3CC(C(F)(F)F)C3)cc2)c(C)c1.Cc1ccc(C)c(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(CCN3CC(C(F)(F)F)C3)cc2)c1.O=C(c1ccc(F)cc1)c1sc2cc(O)ccc2c1Oc1ccc(CCN2CC(C(F)(F)F)C2)cc1.O=C(c1ccccc1F)c1sc2cc(O)ccc2c1Oc1ccc(CCN2CC(C(F)(F)F)C2)cc1.

What is the InChIKey of (2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone?

The InChIKey is ZDHNMLNETMLQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H26F3NO3S.2C27H21F4NO3S/c1-17-3-9-23(18(2)13-17)26(35)28-27(24-10-6-21(34)14-25(24)37-28)36-22-7-4-19(5-8-22)11-12-33-15-20(16-33)29(30,31)32;1-17-3-4-18(2)24(13-17)26(35)28-27(23-10-7-21(34)14-25(23)37-28)36-22-8-5-19(6-9-22)11-12-33-15-20(16-33)29(30,31)32;28-19-5-3-17(4-6-19)24(34)26-25(22-10-7-20(33)13-23(22)36-26)35-21-8-1-16(2-9-21)11-12-32-14-18(15-32)27(29,30)31;28-22-4-2-1-3-20(22)24(34)26-25(21-10-7-18(33)13-23(21)36-26)35-19-8-5-16(6-9-19)11-12-32-14-17(15-32)27(29,30)31/h2*3-10,13-14,20,34H,11-12,15-16H2,1-2H3;1-10,13,18,33H,11-12,14-15H2;1-10,13,17,33H,11-12,14-15H2.

What are the key properties of (2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone?

(2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone has a molecular weight of 2082.24 g/mol, XLogP of 28.18, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(4-fluorophenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 162088661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).