2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid

C18H19F3N4O4S — CID 11525082

IUPAC2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1CC(=O)O
InChIInChI=1S/C18H19F3N4O4S/c1-12-2-3-14(10-13(12)11-16(26)27)30(28,29)25-8-6-24(7-9-25)17-22-5-4-15(23-17)18(19,20)21/h2-5,10H,6-9,11H2,1H3,(H,26,27)
InChIKeyPKKOVSDYYCBSDS-UHFFFAOYSA-N
MW444.44 g/mol
LogP1.94
Rot. Bonds5

About 2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid

2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid (PubChem CID 11525082) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid
PubChem CID11525082
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC Name2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1CC(=O)O
InChIInChI=1S/C18H19F3N4O4S/c1-12-2-3-14(10-13(12)11-16(26)27)30(28,29)25-8-6-24(7-9-25)17-22-5-4-15(23-17)18(19,20)21/h2-5,10H,6-9,11H2,1H3,(H,26,27)
InChIKeyPKKOVSDYYCBSDS-UHFFFAOYSA-N
XLogP1.94
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid (CID 11525082) is 2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1CC(=O)O.
What is the InChIKey of 2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid?
The InChIKey is PKKOVSDYYCBSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S/c1-12-2-3-14(10-13(12)11-16(26)27)30(28,29)25-8-6-24(7-9-25)17-22-5-4-15(23-17)18(19,20)21/h2-5,10H,6-9,11H2,1H3,(H,26,27).
What are the key properties of 2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid?
2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid has a molecular weight of 444.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 11525082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).