4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)

C31H29F9N4O7 — CID 160925427

About 4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)

4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) (PubChem CID 160925427) has the molecular formula C31H29F9N4O7 and a molecular weight of 740.58 g/mol. Its IUPAC name is 4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 160925427
• Molecular Formula: C31H29F9N4O7
• Molecular Weight: 740.58 g/mol
• Exact Mass: 740.19
• IUPAC Name: 4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
• SMILES: COc1ncc(-c2ccc(C#N)cc2)cc1CN[C@H]1CCNC[C@H]1c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N4O.3C2HF3O2/c1-30-25-22(13-21(15-29-25)19-9-7-18(14-26)8-10-19)16-28-24-11-12-27-17-23(24)20-5-3-2-4-6-20;3*3-2(4,5)1(6)7/h2-10,13,15,23-24,27-28H,11-12,16-17H2,1H3;3*(H,6,7)/t23-,24-;;;/m0.../s1
• InChIKey: SSOOWOWJIIOESO-HFYJLKHYSA-N
• XLogP: 5.76
• TPSA: 181.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) (CID 160925427) is 4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) is COc1ncc(-c2ccc(C#N)cc2)cc1CN[C@H]1CCNC[C@H]1c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is SSOOWOWJIIOESO-HFYJLKHYSA-N. The full InChI is InChI=1S/C25H26N4O.3C2HF3O2/c1-30-25-22(13-21(15-29-25)19-9-7-18(14-26)8-10-19)16-28-24-11-12-27-17-23(24)20-5-3-2-4-6-20;3*3-2(4,5)1(6)7/h2-10,13,15,23-24,27-28H,11-12,16-17H2,1H3;3*(H,6,7)/t23-,24-;;;/m0.../s1.

What are the key properties of 4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)?

4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 740.58 g/mol, XLogP of 5.76, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160925427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).