2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid

C16H16F3N3O5S — CID 58333700

IUPAC2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1nc(N(C)S(C)(=O)=O)ncc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C16H16F3N3O5S/c1-9-12(7-20-15(21-9)22(2)28(3,25)26)11-6-10(16(17,18)19)4-5-13(11)27-8-14(23)24/h4-7H,8H2,1-3H3,(H,23,24)
InChIKeyARHHSLIBEBKDKV-UHFFFAOYSA-N
MW419.38 g/mol
LogP2.33
Rot. Bonds6

About 2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 58333700) has the molecular formula C16H16F3N3O5S and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID58333700
Molecular FormulaC16H16F3N3O5S
Molecular Weight419.38 g/mol
Exact Mass419.08
IUPAC Name2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1nc(N(C)S(C)(=O)=O)ncc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C16H16F3N3O5S/c1-9-12(7-20-15(21-9)22(2)28(3,25)26)11-6-10(16(17,18)19)4-5-13(11)27-8-14(23)24/h4-7H,8H2,1-3H3,(H,23,24)
InChIKeyARHHSLIBEBKDKV-UHFFFAOYSA-N
XLogP2.33
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 58333700) is 2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid is Cc1nc(N(C)S(C)(=O)=O)ncc1-c1cc(C(F)(F)F)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is ARHHSLIBEBKDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5S/c1-9-12(7-20-15(21-9)22(2)28(3,25)26)11-6-10(16(17,18)19)4-5-13(11)27-8-14(23)24/h4-7H,8H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 419.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 58333700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).