2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

C28H28F4N2O2 — CID 71452859

IUPAC2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCN(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H28F4N2O2/c1-18(27(35)36)21-7-12-24(25(17-21)19-3-8-22(9-4-19)28(30,31)32)26(20-5-10-23(29)11-6-20)34-15-13-33(2)14-16-34/h3-12,17-18,26H,13-16H2,1-2H3,(H,35,36)
InChIKeyQCZYXTWOIPNMDB-UHFFFAOYSA-N
MW500.54 g/mol
LogP6.04
Rot. Bonds6

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

2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 71452859) has the molecular formula C28H28F4N2O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID71452859
Molecular FormulaC28H28F4N2O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCN(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H28F4N2O2/c1-18(27(35)36)21-7-12-24(25(17-21)19-3-8-22(9-4-19)28(30,31)32)26(20-5-10-23(29)11-6-20)34-15-13-33(2)14-16-34/h3-12,17-18,26H,13-16H2,1-2H3,(H,35,36)
InChIKeyQCZYXTWOIPNMDB-UHFFFAOYSA-N
XLogP6.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 71452859) is 2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCN(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is QCZYXTWOIPNMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N2O2/c1-18(27(35)36)21-7-12-24(25(17-21)19-3-8-22(9-4-19)28(30,31)32)26(20-5-10-23(29)11-6-20)34-15-13-33(2)14-16-34/h3-12,17-18,26H,13-16H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 500.54 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 71452859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).