2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid

C22H16F3N3O6 — CID 70101022

IUPAC2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)cc1-c1noc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C22H16F3N3O6/c1-11-3-5-13(33-10-19(30)31)8-14(11)20-15-7-12(4-6-16(15)34-26-20)28-18(29)9-17(22(23,24)25)27(2)21(28)32/h3-9H,10H2,1-2H3,(H,30,31)
InChIKeyLZPNRAJOJJZBQF-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.14
Rot. Bonds5

About 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid

2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid (PubChem CID 70101022) has the molecular formula C22H16F3N3O6 and a molecular weight of 475.38 g/mol. Its IUPAC name is 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid
PubChem CID70101022
Molecular FormulaC22H16F3N3O6
Molecular Weight475.38 g/mol
Exact Mass475.10
IUPAC Name2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)cc1-c1noc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C22H16F3N3O6/c1-11-3-5-13(33-10-19(30)31)8-14(11)20-15-7-12(4-6-16(15)34-26-20)28-18(29)9-17(22(23,24)25)27(2)21(28)32/h3-9H,10H2,1-2H3,(H,30,31)
InChIKeyLZPNRAJOJJZBQF-UHFFFAOYSA-N
XLogP3.14
TPSA116.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid (CID 70101022) is 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid is Cc1ccc(OCC(=O)O)cc1-c1noc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.
What is the InChIKey of 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid?
The InChIKey is LZPNRAJOJJZBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O6/c1-11-3-5-13(33-10-19(30)31)8-14(11)20-15-7-12(4-6-16(15)34-26-20)28-18(29)9-17(22(23,24)25)27(2)21(28)32/h3-9H,10H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid?
2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid has a molecular weight of 475.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzoxazol-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 70101022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).