1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid

C17H11ClF4N2O6 — CID 170444694

IUPAC1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)OC3(C(=O)O)CC3)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H11ClF4N2O6/c1-23-11(17(20,21)22)6-12(25)24(15(23)29)10-4-7(8(18)5-9(10)19)13(26)30-16(2-3-16)14(27)28/h4-6H,2-3H2,1H3,(H,27,28)
InChIKeyISAYTCGSGVOUJV-UHFFFAOYSA-N
MW450.73 g/mol
LogP2.12
Rot. Bonds4

About 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid

1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid (PubChem CID 170444694) has the molecular formula C17H11ClF4N2O6 and a molecular weight of 450.73 g/mol. Its IUPAC name is 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid
PubChem CID170444694
Molecular FormulaC17H11ClF4N2O6
Molecular Weight450.73 g/mol
Exact Mass450.02
IUPAC Name1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)OC3(C(=O)O)CC3)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H11ClF4N2O6/c1-23-11(17(20,21)22)6-12(25)24(15(23)29)10-4-7(8(18)5-9(10)19)13(26)30-16(2-3-16)14(27)28/h4-6H,2-3H2,1H3,(H,27,28)
InChIKeyISAYTCGSGVOUJV-UHFFFAOYSA-N
XLogP2.12
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.73
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid (CID 170444694) is 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)OC3(C(=O)O)CC3)c(Cl)cc2F)c1=O.
What is the InChIKey of 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid?
The InChIKey is ISAYTCGSGVOUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N2O6/c1-23-11(17(20,21)22)6-12(25)24(15(23)29)10-4-7(8(18)5-9(10)19)13(26)30-16(2-3-16)14(27)28/h4-6H,2-3H2,1H3,(H,27,28).
What are the key properties of 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid?
1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid has a molecular weight of 450.73 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 170444694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).