2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide

C20H14F4N4O4S — CID 46917529

IUPAC2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)coc2n(C)c1=O
InChIInChI=1S/C20H14F4N4O4S/c1-27-16(30)14-9(7-32-17(14)28(2)19(27)31)6-13(29)26-18-25-12(8-33-18)10-4-3-5-11(15(10)21)20(22,23)24/h3-5,7-8H,6H2,1-2H3,(H,25,26,29)
InChIKeyMSQPVCFZSCZFMD-UHFFFAOYSA-N
MW482.42 g/mol
LogP3.29
Rot. Bonds4

About 2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide

2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 46917529) has the molecular formula C20H14F4N4O4S and a molecular weight of 482.42 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID46917529
Molecular FormulaC20H14F4N4O4S
Molecular Weight482.42 g/mol
Exact Mass482.07
IUPAC Name2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)coc2n(C)c1=O
InChIInChI=1S/C20H14F4N4O4S/c1-27-16(30)14-9(7-32-17(14)28(2)19(27)31)6-13(29)26-18-25-12(8-33-18)10-4-3-5-11(15(10)21)20(22,23)24/h3-5,7-8H,6H2,1-2H3,(H,25,26,29)
InChIKeyMSQPVCFZSCZFMD-UHFFFAOYSA-N
XLogP3.29
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide (CID 46917529) is 2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide is Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)coc2n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is MSQPVCFZSCZFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O4S/c1-27-16(30)14-9(7-32-17(14)28(2)19(27)31)6-13(29)26-18-25-12(8-33-18)10-4-3-5-11(15(10)21)20(22,23)24/h3-5,7-8H,6H2,1-2H3,(H,25,26,29).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 482.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46917529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).