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

C24H26F3NO2 — CID 53326408

IUPAC(3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H26F3NO2/c1-17-8-2-3-10-19(17)20(21-11-4-5-13-22(21)24(25,26)27)12-7-15-28-14-6-9-18(16-28)23(29)30/h2-5,8,10-13,18H,6-7,9,14-16H2,1H3,(H,29,30)/b20-12+/t18-/m1/s1
InChIKeyTXHZNTFLKRZVLK-BAOGCXAUSA-N
MW417.47 g/mol
LogP5.63
Rot. Bonds6

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

(3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 53326408) has the molecular formula C24H26F3NO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
PubChem CID53326408
Molecular FormulaC24H26F3NO2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name(3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H26F3NO2/c1-17-8-2-3-10-19(17)20(21-11-4-5-13-22(21)24(25,26)27)12-7-15-28-14-6-9-18(16-28)23(29)30/h2-5,8,10-13,18H,6-7,9,14-16H2,1H3,(H,29,30)/b20-12+/t18-/m1/s1
InChIKeyTXHZNTFLKRZVLK-BAOGCXAUSA-N
XLogP5.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

Skf 89976
CID 92409
(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
CID 6604015
1-(4,4-Diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride
CID 6917797
(R)-1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carboxylic acid
CID 9797818
1-(4,4-Diphenyl-but-3-enyl)-4-hydroxy-piperidine-3-carboxylic acid
CID 10405703
(R)-1-(2-((2,2-Diphenylethenyl)oxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 24842617
(r)-n-(2-(3,3-Diphenyl-1-propyloxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 24842619
1-[2-(3,3-Diphenyl-propoxy)-ethyl]-piperidine-3-carboxylic acid; hydrochloride
CID 24842620
(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261563
Z-(R)-1-(2-((2-(2-Methylphenyl)-2-phenylethenyl)oxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 45261615
(R)-1-(2-((2,2-bis(2-Ethylphenyl)ethenyl)oxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 45261616
(3R)-1-[2-[2,2-bis(2,4-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261618

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid (CID 53326408) is (3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid is Cc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C(F)(F)F.
What is the InChIKey of (3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is TXHZNTFLKRZVLK-BAOGCXAUSA-N. The full InChI is InChI=1S/C24H26F3NO2/c1-17-8-2-3-10-19(17)20(21-11-4-5-13-22(21)24(25,26)27)12-7-15-28-14-6-9-18(16-28)23(29)30/h2-5,8,10-13,18H,6-7,9,14-16H2,1H3,(H,29,30)/b20-12+/t18-/m1/s1.
What are the key properties of (3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[(E)-4-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 5.63, 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-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53326408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).