2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid

C18H17ClF4N2O4S — CID 155183721

IUPAC2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(SC(C(=O)O)C(C)C)c(Cl)cc2F)c1=O
InChIInChI=1S/C18H17ClF4N2O4S/c1-7(2)13(16(27)28)30-12-6-11(10(20)5-9(12)19)25-15(26)8(3)14(18(21,22)23)24(4)17(25)29/h5-7,13H,1-4H3,(H,27,28)
InChIKeyGRBAUPLDFQYOQP-UHFFFAOYSA-N
MW468.86 g/mol
LogP3.86
Rot. Bonds5

About 2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid

2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid (PubChem CID 155183721) has the molecular formula C18H17ClF4N2O4S and a molecular weight of 468.86 g/mol. Its IUPAC name is 2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid
PubChem CID155183721
Molecular FormulaC18H17ClF4N2O4S
Molecular Weight468.86 g/mol
Exact Mass468.05
IUPAC Name2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(SC(C(=O)O)C(C)C)c(Cl)cc2F)c1=O
InChIInChI=1S/C18H17ClF4N2O4S/c1-7(2)13(16(27)28)30-12-6-11(10(20)5-9(12)19)25-15(26)8(3)14(18(21,22)23)24(4)17(25)29/h5-7,13H,1-4H3,(H,27,28)
InChIKeyGRBAUPLDFQYOQP-UHFFFAOYSA-N
XLogP3.86
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid (CID 155183721) is 2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid is Cc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(SC(C(=O)O)C(C)C)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is GRBAUPLDFQYOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4N2O4S/c1-7(2)13(16(27)28)30-12-6-11(10(20)5-9(12)19)25-15(26)8(3)14(18(21,22)23)24(4)17(25)29/h5-7,13H,1-4H3,(H,27,28).
What are the key properties of 2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid?
2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 468.86 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 155183721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).