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

C23H23F4NO2 — CID 53319863

IUPAC(3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2F)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C23H23F4NO2/c24-21-12-4-2-9-19(21)17(18-8-1-3-11-20(18)23(25,26)27)10-6-14-28-13-5-7-16(15-28)22(29)30/h1-4,8-12,16H,5-7,13-15H2,(H,29,30)/b17-10-/t16-/m1/s1
InChIKeyUECOHEXEZLWHSD-FNTDYBJHSA-N
MW421.43 g/mol
LogP5.46
Rot. Bonds6

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

(3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 53319863) has the molecular formula C23H23F4NO2 and a molecular weight of 421.43 g/mol. Its IUPAC name is (3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
PubChem CID53319863
Molecular FormulaC23H23F4NO2
Molecular Weight421.43 g/mol
Exact Mass421.17
IUPAC Name(3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2F)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C23H23F4NO2/c24-21-12-4-2-9-19(21)17(18-8-1-3-11-20(18)23(25,26)27)10-6-14-28-13-5-7-16(15-28)22(29)30/h1-4,8-12,16H,5-7,13-15H2,(H,29,30)/b17-10-/t16-/m1/s1
InChIKeyUECOHEXEZLWHSD-FNTDYBJHSA-N
XLogP5.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 55.46
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-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid (CID 53319863) is (3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2F)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of (3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is UECOHEXEZLWHSD-FNTDYBJHSA-N. The full InChI is InChI=1S/C23H23F4NO2/c24-21-12-4-2-9-19(21)17(18-8-1-3-11-20(18)23(25,26)27)10-6-14-28-13-5-7-16(15-28)22(29)30/h1-4,8-12,16H,5-7,13-15H2,(H,29,30)/b17-10-/t16-/m1/s1.
What are the key properties of (3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 421.43 g/mol, XLogP of 5.46, 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-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53319863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).