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

C22H23ClFNO2 — CID 53321215

IUPAC(3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2F)c2ccccc2Cl)C1
InChIInChI=1S/C22H23ClFNO2/c23-20-11-3-1-8-18(20)17(19-9-2-4-12-21(19)24)10-6-14-25-13-5-7-16(15-25)22(26)27/h1-4,8-12,16H,5-7,13-15H2,(H,26,27)/b17-10+/t16-/m1/s1
InChIKeyLNMJTWIPIOLGNT-FCNRDGCESA-N
MW387.88 g/mol
LogP5.10
Rot. Bonds6

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

(3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 53321215) has the molecular formula C22H23ClFNO2 and a molecular weight of 387.88 g/mol. Its IUPAC name is (3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
PubChem CID53321215
Molecular FormulaC22H23ClFNO2
Molecular Weight387.88 g/mol
Exact Mass387.14
IUPAC Name(3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2F)c2ccccc2Cl)C1
InChIInChI=1S/C22H23ClFNO2/c23-20-11-3-1-8-18(20)17(19-9-2-4-12-21(19)24)10-6-14-25-13-5-7-16(15-25)22(26)27/h1-4,8-12,16H,5-7,13-15H2,(H,26,27)/b17-10+/t16-/m1/s1
InChIKeyLNMJTWIPIOLGNT-FCNRDGCESA-N
XLogP5.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.88
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53323981
(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-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54282670
1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 171377159
1-[(Z)-4-(2-methylphenyl)-4-(2-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 67702143
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-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54405184

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid (CID 53321215) is (3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2F)c2ccccc2Cl)C1.
What is the InChIKey of (3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is LNMJTWIPIOLGNT-FCNRDGCESA-N. The full InChI is InChI=1S/C22H23ClFNO2/c23-20-11-3-1-8-18(20)17(19-9-2-4-12-21(19)24)10-6-14-25-13-5-7-16(15-25)22(26)27/h1-4,8-12,16H,5-7,13-15H2,(H,26,27)/b17-10+/t16-/m1/s1.
What are the key properties of (3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 387.88 g/mol, XLogP of 5.10, 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-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53321215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).