[4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)

C30H31F6N3O6 — CID 10282968

About [4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)

[4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10282968) has the molecular formula C30H31F6N3O6 and a molecular weight of 643.58 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 10282968
• Molecular Formula: C30H31F6N3O6
• Molecular Weight: 643.58 g/mol
• Exact Mass: 643.21
• IUPAC Name: [4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCc1cccc(C2(O)CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29N3O2.2C2HF3O2/c27-17-21-7-4-8-24(16-21)26(31)11-13-29(14-12-26)25(30)23-15-22(18-28-19-23)10-9-20-5-2-1-3-6-20;2*3-2(4,5)1(6)7/h1-8,15-16,18-19,31H,9-14,17,27H2;2*(H,6,7)
• InChIKey: TZKIGPLNVNUIRO-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 154.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 10282968) is [4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid) is NCc1cccc(C2(O)CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TZKIGPLNVNUIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2.2C2HF3O2/c27-17-21-7-4-8-24(16-21)26(31)11-13-29(14-12-26)25(30)23-15-22(18-28-19-23)10-9-20-5-2-1-3-6-20;2*3-2(4,5)1(6)7/h1-8,15-16,18-19,31H,9-14,17,27H2;2*(H,6,7).

What are the key properties of [4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid)?

[4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 643.58 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10282968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).