(4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone

C35H37F2NO4S — CID 139391852

About (4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone

(4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone (PubChem CID 139391852) has the molecular formula C35H37F2NO4S and a molecular weight of 605.75 g/mol. Its IUPAC name is (4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone.

Molecular Properties

• Compound Name: (4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone
• PubChem CID: 139391852
• Molecular Formula: C35H37F2NO4S
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.24
• IUPAC Name: (4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone
• SMILES: Cc1cc(F)cc(C)c1C(=O)c1sc2cc(C3CCCCO3)ccc2c1Oc1ccc(OCCN2CCC(CF)C2)cc1
• InChI: InChI=1S/C35H37F2NO4S/c1-22-17-26(37)18-23(2)32(22)33(39)35-34(29-11-6-25(19-31(29)43-35)30-5-3-4-15-41-30)42-28-9-7-27(8-10-28)40-16-14-38-13-12-24(20-36)21-38/h6-11,17-19,24,30H,3-5,12-16,20-21H2,1-2H3
• InChIKey: IJSGJTHDKJLGIB-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone?

The IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone (CID 139391852) is (4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone.

What is the SMILES notation for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone?

The canonical SMILES for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(C3CCCCO3)ccc2c1Oc1ccc(OCCN2CCC(CF)C2)cc1.

What is the InChIKey of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone?

The InChIKey is IJSGJTHDKJLGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2NO4S/c1-22-17-26(37)18-23(2)32(22)33(39)35-34(29-11-6-25(19-31(29)43-35)30-5-3-4-15-41-30)42-28-9-7-27(8-10-28)40-16-14-38-13-12-24(20-36)21-38/h6-11,17-19,24,30H,3-5,12-16,20-21H2,1-2H3.

What are the key properties of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone?

(4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone has a molecular weight of 605.75 g/mol, XLogP of 8.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 139391852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).