(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid

C23H25F2NO2 — CID 53318587

IUPAC(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1cc(F)ccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C23H25F2NO2/c1-16-14-18(24)10-11-19(16)20(21-7-2-3-9-22(21)25)8-5-13-26-12-4-6-17(15-26)23(27)28/h2-3,7-11,14,17H,4-6,12-13,15H2,1H3,(H,27,28)/b20-8+/t17-/m1/s1
InChIKeyYZBCKGRTLJAHFB-UZHQLRPZSA-N
MW385.45 g/mol
LogP4.89
Rot. Bonds6

About (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid

(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 53318587) has the molecular formula C23H25F2NO2 and a molecular weight of 385.45 g/mol. Its IUPAC name is (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
PubChem CID53318587
Molecular FormulaC23H25F2NO2
Molecular Weight385.45 g/mol
Exact Mass385.19
IUPAC Name(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1cc(F)ccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C23H25F2NO2/c1-16-14-18(24)10-11-19(16)20(21-7-2-3-9-22(21)25)8-5-13-26-12-4-6-17(15-26)23(27)28/h2-3,7-11,14,17H,4-6,12-13,15H2,1H3,(H,27,28)/b20-8+/t17-/m1/s1
InChIKeyYZBCKGRTLJAHFB-UZHQLRPZSA-N
XLogP4.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.89
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-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid (CID 53318587) is (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid is Cc1cc(F)ccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F.
What is the InChIKey of (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is YZBCKGRTLJAHFB-UZHQLRPZSA-N. The full InChI is InChI=1S/C23H25F2NO2/c1-16-14-18(24)10-11-19(16)20(21-7-2-3-9-22(21)25)8-5-13-26-12-4-6-17(15-26)23(27)28/h2-3,7-11,14,17H,4-6,12-13,15H2,1H3,(H,27,28)/b20-8+/t17-/m1/s1.
What are the key properties of (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 385.45 g/mol, XLogP of 4.89, 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-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53318587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).