[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate

C18H14ClF4N3O5 — CID 146455595

IUPAC[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate
SMILESCCC(=O)OC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H14ClF4N3O5/c1-3-15(28)30-17(2)7-11(25-31-17)8-4-12(10(20)5-9(8)19)26-14(27)6-13(18(21,22)23)24-16(26)29/h4-6H,3,7H2,1-2H3,(H,24,29)
InChIKeyNYXNYTQKSCMMEX-UHFFFAOYSA-N
MW463.77 g/mol
LogP3.13
Rot. Bonds4

About [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate

[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate (PubChem CID 146455595) has the molecular formula C18H14ClF4N3O5 and a molecular weight of 463.77 g/mol. Its IUPAC name is [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate.

Molecular Properties

Compound Name[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate
PubChem CID146455595
Molecular FormulaC18H14ClF4N3O5
Molecular Weight463.77 g/mol
Exact Mass463.06
IUPAC Name[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate
SMILESCCC(=O)OC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H14ClF4N3O5/c1-3-15(28)30-17(2)7-11(25-31-17)8-4-12(10(20)5-9(8)19)26-14(27)6-13(18(21,22)23)24-16(26)29/h4-6H,3,7H2,1-2H3,(H,24,29)
InChIKeyNYXNYTQKSCMMEX-UHFFFAOYSA-N
XLogP3.13
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.77
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate?
The IUPAC name of [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate (CID 146455595) is [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate.
What is the SMILES notation for [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate?
The canonical SMILES for [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate is CCC(=O)OC1(C)CC(c2cc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate?
The InChIKey is NYXNYTQKSCMMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N3O5/c1-3-15(28)30-17(2)7-11(25-31-17)8-4-12(10(20)5-9(8)19)26-14(27)6-13(18(21,22)23)24-16(26)29/h4-6H,3,7H2,1-2H3,(H,24,29).
What are the key properties of [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate?
[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate has a molecular weight of 463.77 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl] propanoate is sourced from PubChem (CID 146455595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).