3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde

C32H30F7NO5S — CID 170960091

About 3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde

3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde (PubChem CID 170960091) has the molecular formula C32H30F7NO5S and a molecular weight of 673.65 g/mol. Its IUPAC name is 3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde
• PubChem CID: 170960091
• Molecular Formula: C32H30F7NO5S
• Molecular Weight: 673.65 g/mol
• Exact Mass: 673.17
• IUPAC Name: 3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde
• SMILES: C=O.COc1ccc2c(Oc3ccc(OC4CN(CCCF)C4)cc3)c(-c3ccc(F)cc3C(C)(F)F)sc2c1.O=CC(F)(F)F
• InChI: InChI=1S/C29H27F4NO3S.C2HF3O.CH2O/c1-29(32,33)25-14-18(31)4-10-23(25)28-27(24-11-9-21(35-2)15-26(24)38-28)37-20-7-5-19(6-8-20)36-22-16-34(17-22)13-3-12-30;3-2(4,5)1-6;1-2/h4-11,14-15,22H,3,12-13,16-17H2,1-2H3;1H;1H2
• InChIKey: YMYICANHPANORV-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.65
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde (CID 170960091) is 3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde is C=O.COc1ccc2c(Oc3ccc(OC4CN(CCCF)C4)cc3)c(-c3ccc(F)cc3C(C)(F)F)sc2c1.O=CC(F)(F)F.

What is the InChIKey of 3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde?

The InChIKey is YMYICANHPANORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4NO3S.C2HF3O.CH2O/c1-29(32,33)25-14-18(31)4-10-23(25)28-27(24-11-9-21(35-2)15-26(24)38-28)37-20-7-5-19(6-8-20)36-22-16-34(17-22)13-3-12-30;3-2(4,5)1-6;1-2/h4-11,14-15,22H,3,12-13,16-17H2,1-2H3;1H;1H2.

What are the key properties of 3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde?

3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde has a molecular weight of 673.65 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 170960091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).