2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid

C23H24F3N5O2 — CID 24866462

IUPAC2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid
SMILESCC1CN(Cc2cn[nH]c2-c2ccc(CC(=O)O)cc2)CCN1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H24F3N5O2/c1-15-13-30(8-9-31(15)19-6-7-20(27-12-19)23(24,25)26)14-18-11-28-29-22(18)17-4-2-16(3-5-17)10-21(32)33/h2-7,11-12,15H,8-10,13-14H2,1H3,(H,28,29)(H,32,33)
InChIKeyLKXYMHQGNZNXFG-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.83
Rot. Bonds6

About 2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid

2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid (PubChem CID 24866462) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid
PubChem CID24866462
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid
SMILESCC1CN(Cc2cn[nH]c2-c2ccc(CC(=O)O)cc2)CCN1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H24F3N5O2/c1-15-13-30(8-9-31(15)19-6-7-20(27-12-19)23(24,25)26)14-18-11-28-29-22(18)17-4-2-16(3-5-17)10-21(32)33/h2-7,11-12,15H,8-10,13-14H2,1H3,(H,28,29)(H,32,33)
InChIKeyLKXYMHQGNZNXFG-UHFFFAOYSA-N
XLogP3.83
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid (CID 24866462) is 2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid is CC1CN(Cc2cn[nH]c2-c2ccc(CC(=O)O)cc2)CCN1c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid?
The InChIKey is LKXYMHQGNZNXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-15-13-30(8-9-31(15)19-6-7-20(27-12-19)23(24,25)26)14-18-11-28-29-22(18)17-4-2-16(3-5-17)10-21(32)33/h2-7,11-12,15H,8-10,13-14H2,1H3,(H,28,29)(H,32,33).
What are the key properties of 2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid?
2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid has a molecular weight of 459.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetic acid is sourced from PubChem (CID 24866462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).