(3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile

C26H25F6N3O3 — CID 126545187

About (3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile

(3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile (PubChem CID 126545187) has the molecular formula C26H25F6N3O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is (3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile
• PubChem CID: 126545187
• Molecular Formula: C26H25F6N3O3
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.18
• IUPAC Name: (3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile
• SMILES: C[C@@H](OCC1(c2ccccc2)CC[C@](C#N)(N2CCOC2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H25F6N3O3/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)38-16-24(19-5-3-2-4-6-19)8-7-23(14-33,15-34-24)35-9-10-37-22(35)36/h2-6,11-13,17,34H,7-10,15-16H2,1H3/t17-,23-,24?/m1/s1
• InChIKey: SLMMWQJZSSMBMW-KWTFHKEJSA-N
• XLogP: 5.80
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile?

The IUPAC name of (3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile (CID 126545187) is (3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile.

What is the SMILES notation for (3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile?

The canonical SMILES for (3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile is C[C@@H](OCC1(c2ccccc2)CC[C@](C#N)(N2CCOC2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile?

The InChIKey is SLMMWQJZSSMBMW-KWTFHKEJSA-N. The full InChI is InChI=1S/C26H25F6N3O3/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)38-16-24(19-5-3-2-4-6-19)8-7-23(14-33,15-34-24)35-9-10-37-22(35)36/h2-6,11-13,17,34H,7-10,15-16H2,1H3/t17-,23-,24?/m1/s1.

What are the key properties of (3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile?

(3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile has a molecular weight of 541.49 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile is sourced from PubChem (CID 126545187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).