(2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol

C25H27FNO+ — CID 7071710

IUPAC(2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol
SMILESCC[C@@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)c1ccc(F)cc1
InChIInChI=1S/C25H26FNO/c1-2-22-24(19-11-7-4-8-12-19)27-23(18-9-5-3-6-10-18)17-25(22,28)20-13-15-21(26)16-14-20/h3-16,22-24,27-28H,2,17H2,1H3/p+1/t22-,23+,24-,25+/m1/s1
InChIKeyJEKQPZGODPLINH-RCTAOEEJSA-O
MW376.50 g/mol
LogP4.49
Rot. Bonds4

About (2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol

(2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol (PubChem CID 7071710) has the molecular formula C25H27FNO+ and a molecular weight of 376.50 g/mol. Its IUPAC name is (2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol
PubChem CID7071710
Molecular FormulaC25H27FNO+
Molecular Weight376.50 g/mol
Exact Mass376.21
IUPAC Name(2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol
SMILESCC[C@@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)c1ccc(F)cc1
InChIInChI=1S/C25H26FNO/c1-2-22-24(19-11-7-4-8-12-19)27-23(18-9-5-3-6-10-18)17-25(22,28)20-13-15-21(26)16-14-20/h3-16,22-24,27-28H,2,17H2,1H3/p+1/t22-,23+,24-,25+/m1/s1
InChIKeyJEKQPZGODPLINH-RCTAOEEJSA-O
XLogP4.49
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol?
The IUPAC name of (2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol (CID 7071710) is (2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol?
The canonical SMILES for (2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol is CC[C@@H]1[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)c1ccc(F)cc1.
What is the InChIKey of (2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol?
The InChIKey is JEKQPZGODPLINH-RCTAOEEJSA-O. The full InChI is InChI=1S/C25H26FNO/c1-2-22-24(19-11-7-4-8-12-19)27-23(18-9-5-3-6-10-18)17-25(22,28)20-13-15-21(26)16-14-20/h3-16,22-24,27-28H,2,17H2,1H3/p+1/t22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol?
(2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol has a molecular weight of 376.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6S)-3-ethyl-4-(4-fluorophenyl)-2,6-diphenylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7071710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).