2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid

C24H28F3NO2 — CID 69095800

IUPAC2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
SMILESCC(C)c1ccc(N2CCC(CC(=O)O)CC2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H28F3NO2/c1-16(2)19-5-9-21(10-6-19)28-12-11-18(15-23(29)30)14-22(28)13-17-3-7-20(8-4-17)24(25,26)27/h3-10,16,18,22H,11-15H2,1-2H3,(H,29,30)
InChIKeyUWUDGILEEYXFJR-UHFFFAOYSA-N
MW419.49 g/mol
LogP6.13
Rot. Bonds6

About 2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid

2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 69095800) has the molecular formula C24H28F3NO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
PubChem CID69095800
Molecular FormulaC24H28F3NO2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
SMILESCC(C)c1ccc(N2CCC(CC(=O)O)CC2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H28F3NO2/c1-16(2)19-5-9-21(10-6-19)28-12-11-18(15-23(29)30)14-22(28)13-17-3-7-20(8-4-17)24(25,26)27/h3-10,16,18,22H,11-15H2,1-2H3,(H,29,30)
InChIKeyUWUDGILEEYXFJR-UHFFFAOYSA-N
XLogP6.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid (CID 69095800) is 2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid is CC(C)c1ccc(N2CCC(CC(=O)O)CC2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is UWUDGILEEYXFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO2/c1-16(2)19-5-9-21(10-6-19)28-12-11-18(15-23(29)30)14-22(28)13-17-3-7-20(8-4-17)24(25,26)27/h3-10,16,18,22H,11-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 419.49 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 69095800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).