(3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile

C23H23F6N3O — CID 11511143

About (3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile

(3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile (PubChem CID 11511143) has the molecular formula C23H23F6N3O and a molecular weight of 471.45 g/mol. Its IUPAC name is (3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile
• PubChem CID: 11511143
• Molecular Formula: C23H23F6N3O
• Molecular Weight: 471.45 g/mol
• Exact Mass: 471.17
• IUPAC Name: (3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](N)(C#N)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H23F6N3O/c1-15(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-14-21(17-5-3-2-4-6-17)8-7-20(31,12-30)13-32-21/h2-6,9-11,15,32H,7-8,13-14,31H2,1H3/t15-,20+,21-/m1/s1
• InChIKey: CMLITOVNRKCZQR-GQWLDOHISA-N
• XLogP: 5.30
• TPSA: 71.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.45
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile?

The IUPAC name of (3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile (CID 11511143) is (3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile.

What is the SMILES notation for (3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile?

The canonical SMILES for (3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](N)(C#N)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile?

The InChIKey is CMLITOVNRKCZQR-GQWLDOHISA-N. The full InChI is InChI=1S/C23H23F6N3O/c1-15(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-14-21(17-5-3-2-4-6-17)8-7-20(31,12-30)13-32-21/h2-6,9-11,15,32H,7-8,13-14,31H2,1H3/t15-,20+,21-/m1/s1.

What are the key properties of (3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile?

(3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile has a molecular weight of 471.45 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carbonitrile is sourced from PubChem (CID 11511143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).