(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C21H21F7N2O5 — CID 155823902

About (2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823902) has the molecular formula C21H21F7N2O5 and a molecular weight of 514.39 g/mol. Its IUPAC name is (2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823902
• Molecular Formula: C21H21F7N2O5
• Molecular Weight: 514.39 g/mol
• Exact Mass: 514.13
• IUPAC Name: (2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1CCN(Cc2ccc(F)cc2)[C@H]1Cc1cccnc1
• InChI: InChI=1S/C17H19FN2O.2C2HF3O2/c18-15-5-3-13(4-6-15)12-20-9-7-17(21)16(20)10-14-2-1-8-19-11-14;2*3-2(4,5)1(6)7/h1-6,8,11,16-17,21H,7,9-10,12H2;2*(H,6,7)/t16-,17-;;/m0../s1
• InChIKey: MJVGEVYKEXIJBI-SZKOKKDDSA-N
• XLogP: 3.67
• TPSA: 110.96 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	514.39
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 155823902) is (2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1CCN(Cc2ccc(F)cc2)[C@H]1Cc1cccnc1.

What is the InChIKey of (2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MJVGEVYKEXIJBI-SZKOKKDDSA-N. The full InChI is InChI=1S/C17H19FN2O.2C2HF3O2/c18-15-5-3-13(4-6-15)12-20-9-7-17(21)16(20)10-14-2-1-8-19-11-14;2*3-2(4,5)1(6)7/h1-6,8,11,16-17,21H,7,9-10,12H2;2*(H,6,7)/t16-,17-;;/m0../s1.

What are the key properties of (2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 514.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).