2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid

C24H25F3N2O2 — CID 91163375

IUPAC2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid
SMILESCCC(C#N)(C(=O)O)C1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H25F3N2O2/c1-2-22(17-28,21(30)31)23(19-9-6-10-20(15-19)24(25,26)27)11-13-29(14-12-23)16-18-7-4-3-5-8-18/h3-10,15H,2,11-14,16H2,1H3,(H,30,31)
InChIKeyNUXKUNZBEMHSPD-UHFFFAOYSA-N
MW430.47 g/mol
LogP5.24
Rot. Bonds6

About 2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid

2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid (PubChem CID 91163375) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid.

Molecular Properties

Compound Name2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid
PubChem CID91163375
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid
SMILESCCC(C#N)(C(=O)O)C1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H25F3N2O2/c1-2-22(17-28,21(30)31)23(19-9-6-10-20(15-19)24(25,26)27)11-13-29(14-12-23)16-18-7-4-3-5-8-18/h3-10,15H,2,11-14,16H2,1H3,(H,30,31)
InChIKeyNUXKUNZBEMHSPD-UHFFFAOYSA-N
XLogP5.24
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid?
The IUPAC name of 2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid (CID 91163375) is 2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid.
What is the SMILES notation for 2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid?
The canonical SMILES for 2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid is CCC(C#N)(C(=O)O)C1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid?
The InChIKey is NUXKUNZBEMHSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O2/c1-2-22(17-28,21(30)31)23(19-9-6-10-20(15-19)24(25,26)27)11-13-29(14-12-23)16-18-7-4-3-5-8-18/h3-10,15H,2,11-14,16H2,1H3,(H,30,31).
What are the key properties of 2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid?
2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid has a molecular weight of 430.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid is sourced from PubChem (CID 91163375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).