(3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid

C22H23F2NO2 — CID 53326404

IUPAC(3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2c(F)cccc2F)C1
InChIInChI=1S/C22H23F2NO2/c23-19-11-4-12-20(24)21(19)18(16-7-2-1-3-8-16)10-6-14-25-13-5-9-17(15-25)22(26)27/h1-4,7-8,10-12,17H,5-6,9,13-15H2,(H,26,27)/b18-10-/t17-/m1/s1
InChIKeyMFJQMFNNMPTZDO-RMFUMNGISA-N
MW371.43 g/mol
LogP4.58
Rot. Bonds6

About (3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid

(3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid (PubChem CID 53326404) has the molecular formula C22H23F2NO2 and a molecular weight of 371.43 g/mol. Its IUPAC name is (3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
PubChem CID53326404
Molecular FormulaC22H23F2NO2
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2c(F)cccc2F)C1
InChIInChI=1S/C22H23F2NO2/c23-19-11-4-12-20(24)21(19)18(16-7-2-1-3-8-16)10-6-14-25-13-5-9-17(15-25)22(26)27/h1-4,7-8,10-12,17H,5-6,9,13-15H2,(H,26,27)/b18-10-/t17-/m1/s1
InChIKeyMFJQMFNNMPTZDO-RMFUMNGISA-N
XLogP4.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid (CID 53326404) is (3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CC/C=C(/c2ccccc2)c2c(F)cccc2F)C1.
What is the InChIKey of (3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is MFJQMFNNMPTZDO-RMFUMNGISA-N. The full InChI is InChI=1S/C22H23F2NO2/c23-19-11-4-12-20(24)21(19)18(16-7-2-1-3-8-16)10-6-14-25-13-5-9-17(15-25)22(26)27/h1-4,7-8,10-12,17H,5-6,9,13-15H2,(H,26,27)/b18-10-/t17-/m1/s1.
What are the key properties of (3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 371.43 g/mol, XLogP of 4.58, 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-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53326404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).