(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid

C23H24F3NO2 — CID 53318651

IUPAC(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C23H24F3NO2/c24-23(25,26)21-13-5-4-11-20(21)19(17-8-2-1-3-9-17)12-7-15-27-14-6-10-18(16-27)22(28)29/h1-5,8-9,11-13,18H,6-7,10,14-16H2,(H,28,29)/b19-12+/t18-/m1/s1
InChIKeyYBRSOQNKLWRTMO-LSCADSNKSA-N
MW403.44 g/mol
LogP5.32
Rot. Bonds6

About (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid

(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 53318651) has the molecular formula C23H24F3NO2 and a molecular weight of 403.44 g/mol. Its IUPAC name is (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
PubChem CID53318651
Molecular FormulaC23H24F3NO2
Molecular Weight403.44 g/mol
Exact Mass403.18
IUPAC Name(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C23H24F3NO2/c24-23(25,26)21-13-5-4-11-20(21)19(17-8-2-1-3-9-17)12-7-15-27-14-6-10-18(16-27)22(28)29/h1-5,8-9,11-13,18H,6-7,10,14-16H2,(H,28,29)/b19-12+/t18-/m1/s1
InChIKeyYBRSOQNKLWRTMO-LSCADSNKSA-N
XLogP5.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid (CID 53318651) is (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is YBRSOQNKLWRTMO-LSCADSNKSA-N. The full InChI is InChI=1S/C23H24F3NO2/c24-23(25,26)21-13-5-4-11-20(21)19(17-8-2-1-3-9-17)12-7-15-27-14-6-10-18(16-27)22(28)29/h1-5,8-9,11-13,18H,6-7,10,14-16H2,(H,28,29)/b19-12+/t18-/m1/s1.
What are the key properties of (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 403.44 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53318651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).