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

C25H27FNO+ — CID 6967268

IUPAC(2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol
SMILESC[C@H]1[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)C[C@]1(O)c1ccc(F)cc1
InChIInChI=1S/C25H26FNO/c1-18-24(20-11-7-4-8-12-20)27(2)23(19-9-5-3-6-10-19)17-25(18,28)21-13-15-22(26)16-14-21/h3-16,18,23-24,28H,17H2,1-2H3/p+1/t18-,23-,24-,25+/m0/s1
InChIKeyNTQGEZJOMVFLMK-PAWHMVCQSA-O
MW376.50 g/mol
LogP4.05
Rot. Bonds3

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

(2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol (PubChem CID 6967268) has the molecular formula C25H27FNO+ and a molecular weight of 376.50 g/mol. Its IUPAC name is (2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol
PubChem CID6967268
Molecular FormulaC25H27FNO+
Molecular Weight376.50 g/mol
Exact Mass376.21
IUPAC Name(2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol
SMILESC[C@H]1[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)C[C@]1(O)c1ccc(F)cc1
InChIInChI=1S/C25H26FNO/c1-18-24(20-11-7-4-8-12-20)27(2)23(19-9-5-3-6-10-19)17-25(18,28)21-13-15-22(26)16-14-21/h3-16,18,23-24,28H,17H2,1-2H3/p+1/t18-,23-,24-,25+/m0/s1
InChIKeyNTQGEZJOMVFLMK-PAWHMVCQSA-O
XLogP4.05
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol?
The IUPAC name of (2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol (CID 6967268) is (2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol?
The canonical SMILES for (2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol is C[C@H]1[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)C[C@]1(O)c1ccc(F)cc1.
What is the InChIKey of (2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol?
The InChIKey is NTQGEZJOMVFLMK-PAWHMVCQSA-O. The full InChI is InChI=1S/C25H26FNO/c1-18-24(20-11-7-4-8-12-20)27(2)23(19-9-5-3-6-10-19)17-25(18,28)21-13-15-22(26)16-14-21/h3-16,18,23-24,28H,17H2,1-2H3/p+1/t18-,23-,24-,25+/m0/s1.
What are the key properties of (2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol?
(2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol has a molecular weight of 376.50 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol is sourced from PubChem (CID 6967268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).