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

C23H26F3NO2 — CID 11682876

IUPAC2-[1-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)c1ccc(N2CCC(CC(=O)O)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3NO2/c1-15(2)17-5-9-20(10-6-17)27-12-11-16(14-22(28)29)13-21(27)18-3-7-19(8-4-18)23(24,25)26/h3-10,15-16,21H,11-14H2,1-2H3,(H,28,29)
InChIKeyQHWJQAZDZWWGME-UHFFFAOYSA-N
MW405.46 g/mol
LogP6.26
Rot. Bonds5

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

2-[1-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 11682876) has the molecular formula C23H26F3NO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[1-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID11682876
Molecular FormulaC23H26F3NO2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name2-[1-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)c1ccc(N2CCC(CC(=O)O)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H26F3NO2/c1-15(2)17-5-9-20(10-6-17)27-12-11-16(14-22(28)29)13-21(27)18-3-7-19(8-4-18)23(24,25)26/h3-10,15-16,21H,11-14H2,1-2H3,(H,28,29)
InChIKeyQHWJQAZDZWWGME-UHFFFAOYSA-N
XLogP6.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 56.26
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]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 11682876) is 2-[1-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)c1ccc(N2CCC(CC(=O)O)CC2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[1-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is QHWJQAZDZWWGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO2/c1-15(2)17-5-9-20(10-6-17)27-12-11-16(14-22(28)29)13-21(27)18-3-7-19(8-4-18)23(24,25)26/h3-10,15-16,21H,11-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[1-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 405.46 g/mol, XLogP of 6.26, 5 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]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11682876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).