2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid

C19H21F3N4O3 — CID 95927495

IUPAC2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid
SMILESCc1ccc(N2CCN(c3nc(OCC(=O)O)cc(C(F)(F)F)n3)CC2)c(C)c1
InChIInChI=1S/C19H21F3N4O3/c1-12-3-4-14(13(2)9-12)25-5-7-26(8-6-25)18-23-15(19(20,21)22)10-16(24-18)29-11-17(27)28/h3-4,9-10H,5-8,11H2,1-2H3,(H,27,28)
InChIKeyAYDCPELPPYJDOG-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.90
Rot. Bonds5

About 2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid

2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid (PubChem CID 95927495) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid
PubChem CID95927495
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid
SMILESCc1ccc(N2CCN(c3nc(OCC(=O)O)cc(C(F)(F)F)n3)CC2)c(C)c1
InChIInChI=1S/C19H21F3N4O3/c1-12-3-4-14(13(2)9-12)25-5-7-26(8-6-25)18-23-15(19(20,21)22)10-16(24-18)29-11-17(27)28/h3-4,9-10H,5-8,11H2,1-2H3,(H,27,28)
InChIKeyAYDCPELPPYJDOG-UHFFFAOYSA-N
XLogP2.90
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid (CID 95927495) is 2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid is Cc1ccc(N2CCN(c3nc(OCC(=O)O)cc(C(F)(F)F)n3)CC2)c(C)c1.
What is the InChIKey of 2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid?
The InChIKey is AYDCPELPPYJDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-12-3-4-14(13(2)9-12)25-5-7-26(8-6-25)18-23-15(19(20,21)22)10-16(24-18)29-11-17(27)28/h3-4,9-10H,5-8,11H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid?
2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid has a molecular weight of 410.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyacetic acid is sourced from PubChem (CID 95927495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).