cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

C18H15ClF4N2O4 — CID 23042397

IUPACcyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)OC3CCCC3)c(Cl)cc2F)c1=O
InChIInChI=1S/C18H15ClF4N2O4/c1-24-14(18(21,22)23)8-15(26)25(17(24)28)13-6-10(11(19)7-12(13)20)16(27)29-9-4-2-3-5-9/h6-9H,2-5H2,1H3
InChIKeyYPXKRWBGGHSEHS-UHFFFAOYSA-N
MW434.77 g/mol
LogP3.45
Rot. Bonds3

About cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (PubChem CID 23042397) has the molecular formula C18H15ClF4N2O4 and a molecular weight of 434.77 g/mol. Its IUPAC name is cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namecyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
PubChem CID23042397
Molecular FormulaC18H15ClF4N2O4
Molecular Weight434.77 g/mol
Exact Mass434.07
IUPAC Namecyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)OC3CCCC3)c(Cl)cc2F)c1=O
InChIInChI=1S/C18H15ClF4N2O4/c1-24-14(18(21,22)23)8-15(26)25(17(24)28)13-6-10(11(19)7-12(13)20)16(27)29-9-4-2-3-5-9/h6-9H,2-5H2,1H3
InChIKeyYPXKRWBGGHSEHS-UHFFFAOYSA-N
XLogP3.45
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.77
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The IUPAC name of cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (CID 23042397) is cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.
What is the SMILES notation for cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The canonical SMILES for cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)OC3CCCC3)c(Cl)cc2F)c1=O.
What is the InChIKey of cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The InChIKey is YPXKRWBGGHSEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N2O4/c1-24-14(18(21,22)23)8-15(26)25(17(24)28)13-6-10(11(19)7-12(13)20)16(27)29-9-4-2-3-5-9/h6-9H,2-5H2,1H3.
What are the key properties of cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate has a molecular weight of 434.77 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is sourced from PubChem (CID 23042397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).