1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)

C21H27F7N2O5 — CID 154888095

About 1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)

1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888095) has the molecular formula C21H27F7N2O5 and a molecular weight of 520.44 g/mol. Its IUPAC name is 1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154888095
• Molecular Formula: C21H27F7N2O5
• Molecular Weight: 520.44 g/mol
• Exact Mass: 520.18
• IUPAC Name: 1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC1CCN(CCN2CCC(c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C17H25FN2O.2C2HF3O2/c18-16-3-1-14(2-4-16)15-5-8-20(13-15)12-11-19-9-6-17(21)7-10-19;2*3-2(4,5)1(6)7/h1-4,15,17,21H,5-13H2;2*(H,6,7)
• InChIKey: SISBCFGMHASVFB-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 101.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) (CID 154888095) is 1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC1CCN(CCN2CCC(c3ccc(F)cc3)C2)CC1.

What is the InChIKey of 1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SISBCFGMHASVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O.2C2HF3O2/c18-16-3-1-14(2-4-16)15-5-8-20(13-15)12-11-19-9-6-17(21)7-10-19;2*3-2(4,5)1(6)7/h1-4,15,17,21H,5-13H2;2*(H,6,7).

What are the key properties of 1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)?

1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 520.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).