ASPRAEIPYBEUEV-UHFFFAOYSA-N

C₄₅H₄₈F₁₀N₄O₆ — CID 157217755

About ASPRAEIPYBEUEV-UHFFFAOYSA-N

ASPRAEIPYBEUEV-UHFFFAOYSA-N (PubChem CID 157217755) has the molecular formula C₄₅H₄₈F₁₀N₄O₆ and a molecular weight of 930.88 g/mol. Its IUPAC name is 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

• Compound Name: ASPRAEIPYBEUEV-UHFFFAOYSA-N
• PubChem CID: 157217755
• Molecular Formula: C₄₅H₄₈F₁₀N₄O₆
• Molecular Weight: 930.88 g/mol
• Exact Mass: 930.34
• IUPAC Name: 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
• SMILES: O=C(CCCc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1.O=C(CCc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1
• InChI: InChI=1S/C23H25F5N2O3.C22H23F5N2O3/c24-18-6-9-21(20(25)16-18)32-15-14-29-10-12-30(13-11-29)22(31)3-1-2-17-4-7-19(8-5-17)33-23(26,27)28;23-17-4-7-20(19(24)15-17)31-14-13-28-9-11-29(12-10-28)21(30)8-3-16-1-5-18(6-2-16)32-22(25,26)27/h4-9,16H,1-3,10-15H2;1-2,4-7,15H,3,8-14H2
• InChIKey: ASPRAEIPYBEUEV-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 84.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.88
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ASPRAEIPYBEUEV-UHFFFAOYSA-N?

The IUPAC name of ASPRAEIPYBEUEV-UHFFFAOYSA-N (CID 157217755) is 1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

What is the SMILES notation for ASPRAEIPYBEUEV-UHFFFAOYSA-N?

The canonical SMILES for ASPRAEIPYBEUEV-UHFFFAOYSA-N is O=C(CCCc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1.O=C(CCc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(F)cc2F)CC1.

What is the InChIKey of ASPRAEIPYBEUEV-UHFFFAOYSA-N?

The InChIKey is ASPRAEIPYBEUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N2O3.C22H23F5N2O3/c24-18-6-9-21(20(25)16-18)32-15-14-29-10-12-30(13-11-29)22(31)3-1-2-17-4-7-19(8-5-17)33-23(26,27)28;23-17-4-7-20(19(24)15-17)31-14-13-28-9-11-29(12-10-28)21(30)8-3-16-1-5-18(6-2-16)32-22(25,26)27/h4-9,16H,1-3,10-15H2;1-2,4-7,15H,3,8-14H2.

What are the key properties of ASPRAEIPYBEUEV-UHFFFAOYSA-N?

ASPRAEIPYBEUEV-UHFFFAOYSA-N has a molecular weight of 930.88 g/mol, XLogP of 8.43, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ASPRAEIPYBEUEV-UHFFFAOYSA-N is sourced from PubChem (CID 157217755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157217755 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.