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

C24H25F4NO2 — CID 53318588

IUPAC(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1cc(F)ccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H25F4NO2/c1-16-14-18(25)10-11-19(16)20(21-7-2-3-9-22(21)24(26,27)28)8-5-13-29-12-4-6-17(15-29)23(30)31/h2-3,7-11,14,17H,4-6,12-13,15H2,1H3,(H,30,31)/b20-8+/t17-/m1/s1
InChIKeyQIFUSAXEZPLUKU-UZHQLRPZSA-N
MW435.46 g/mol
LogP5.77
Rot. Bonds6

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

(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 53318588) has the molecular formula C24H25F4NO2 and a molecular weight of 435.46 g/mol. Its IUPAC name is (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
PubChem CID53318588
Molecular FormulaC24H25F4NO2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1cc(F)ccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H25F4NO2/c1-16-14-18(25)10-11-19(16)20(21-7-2-3-9-22(21)24(26,27)28)8-5-13-29-12-4-6-17(15-29)23(30)31/h2-3,7-11,14,17H,4-6,12-13,15H2,1H3,(H,30,31)/b20-8+/t17-/m1/s1
InChIKeyQIFUSAXEZPLUKU-UZHQLRPZSA-N
XLogP5.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 55.77
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-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid (CID 53318588) is (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid is Cc1cc(F)ccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C(F)(F)F.
What is the InChIKey of (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is QIFUSAXEZPLUKU-UZHQLRPZSA-N. The full InChI is InChI=1S/C24H25F4NO2/c1-16-14-18(25)10-11-19(16)20(21-7-2-3-9-22(21)24(26,27)28)8-5-13-29-12-4-6-17(15-29)23(30)31/h2-3,7-11,14,17H,4-6,12-13,15H2,1H3,(H,30,31)/b20-8+/t17-/m1/s1.
What are the key properties of (3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 435.46 g/mol, XLogP of 5.77, 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-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53318588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).