(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid

C22H24FNO2 — CID 53323981

IUPAC(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2ccccc2F)C1
InChIInChI=1S/C22H24FNO2/c23-21-13-5-4-11-20(21)19(17-8-2-1-3-9-17)12-7-15-24-14-6-10-18(16-24)22(25)26/h1-5,8-9,11-13,18H,6-7,10,14-16H2,(H,25,26)/b19-12-/t18-/m1/s1
InChIKeyYJBWTVCFPQFCJM-GEBKJHSDSA-N
MW353.44 g/mol
LogP4.44
Rot. Bonds6

About (3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid

(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid (PubChem CID 53323981) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is (3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
PubChem CID53323981
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Name(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2ccccc2F)C1
InChIInChI=1S/C22H24FNO2/c23-21-13-5-4-11-20(21)19(17-8-2-1-3-9-17)12-7-15-24-14-6-10-18(16-24)22(25)26/h1-5,8-9,11-13,18H,6-7,10,14-16H2,(H,25,26)/b19-12-/t18-/m1/s1
InChIKeyYJBWTVCFPQFCJM-GEBKJHSDSA-N
XLogP4.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53321215
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53321326
1-[4-(2-methoxyphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 71337839
(3R)-1-[(Z)-4-(2,6-dimethylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53326406
1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 171377159
1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70482277
(3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 54441255
1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 70432962
1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54282670

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid (CID 53323981) is (3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2ccccc2F)C1.
What is the InChIKey of (3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is YJBWTVCFPQFCJM-GEBKJHSDSA-N. The full InChI is InChI=1S/C22H24FNO2/c23-21-13-5-4-11-20(21)19(17-8-2-1-3-9-17)12-7-15-24-14-6-10-18(16-24)22(25)26/h1-5,8-9,11-13,18H,6-7,10,14-16H2,(H,25,26)/b19-12-/t18-/m1/s1.
What are the key properties of (3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53323981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).