(1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid

C26H29FN2O3 — CID 155928983

IUPAC(1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid
SMILESC[C@@H]1C[N@@+]([O-])(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C26H29FN2O3/c1-19-17-29(32,16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23?,25?,26-,29-/m1/s1
InChIKeyIJBMBGSZRYDFRC-AHOGBWCLSA-N
MW436.53 g/mol
LogP4.91
Rot. Bonds4

About (1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid

(1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid (PubChem CID 155928983) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is (1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid
PubChem CID155928983
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name(1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid
SMILESC[C@@H]1C[N@@+]([O-])(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C26H29FN2O3/c1-19-17-29(32,16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23?,25?,26-,29-/m1/s1
InChIKeyIJBMBGSZRYDFRC-AHOGBWCLSA-N
XLogP4.91
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid
CID 165411981
(3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid
CID 140945186
4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid
CID 166721066
2-[[(4-cyano-4-phenylcyclohexyl)amino]methyl]-2-ethylbutanoic acid
CID 122128821
1-(cyclopentanecarbonyl)-4-phenylpiperidine-4-carbonitrile
CID 110711530
N-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 25018786
CID 59487126
CID 59487126
4-methyl-1-pyridin-4-ylcyclohexane-1-carbonitrile
CID 80524226
ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid
CID 161210176
1-(2-ethylbutanoyl)-4-phenylpiperidine-4-carbonitrile
CID 110711531
4-phenyl-1-piperidin-4-ylpiperidine-4-carbonitrile
CID 22993489
2-methyl-1-phenylcyclobutane-1-carbonitrile
CID 23294917

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid?
The IUPAC name of (1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid (CID 155928983) is (1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid.
What is the SMILES notation for (1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid?
The canonical SMILES for (1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid is C[C@@H]1C[N@@+]([O-])(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1.
What is the InChIKey of (1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid?
The InChIKey is IJBMBGSZRYDFRC-AHOGBWCLSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-19-17-29(32,16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23?,25?,26-,29-/m1/s1.
What are the key properties of (1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid?
(1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid has a molecular weight of 436.53 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 155928983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).