2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C28H24F7NO2 — CID 71452856

IUPAC2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(c2ccc(F)cc2)N2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H24F7NO2/c29-22-8-4-19(5-9-22)26(36-13-11-21(12-14-36)28(33,34)35)23-10-1-17(16-25(37)38)15-24(23)18-2-6-20(7-3-18)27(30,31)32/h1-10,15,21,26H,11-14,16H2,(H,37,38)
InChIKeyUIZISIKYYZHFEB-UHFFFAOYSA-N
MW539.49 g/mol
LogP7.50
Rot. Bonds6

About 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 71452856) has the molecular formula C28H24F7NO2 and a molecular weight of 539.49 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID71452856
Molecular FormulaC28H24F7NO2
Molecular Weight539.49 g/mol
Exact Mass539.17
IUPAC Name2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(c2ccc(F)cc2)N2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H24F7NO2/c29-22-8-4-19(5-9-22)26(36-13-11-21(12-14-36)28(33,34)35)23-10-1-17(16-25(37)38)15-24(23)18-2-6-20(7-3-18)27(30,31)32/h1-10,15,21,26H,11-14,16H2,(H,37,38)
InChIKeyUIZISIKYYZHFEB-UHFFFAOYSA-N
XLogP7.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 71452856) is 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is O=C(O)Cc1ccc(C(c2ccc(F)cc2)N2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is UIZISIKYYZHFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F7NO2/c29-22-8-4-19(5-9-22)26(36-13-11-21(12-14-36)28(33,34)35)23-10-1-17(16-25(37)38)15-24(23)18-2-6-20(7-3-18)27(30,31)32/h1-10,15,21,26H,11-14,16H2,(H,37,38).
What are the key properties of 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 539.49 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 71452856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).