N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide

C21H18F4N4O5S — CID 75253912

IUPACN-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCC1=C(CC(=O)Nc2nc(-c3ccc(F)c(OC(F)(F)F)c3)cs2)C2C(=O)N(C)C(=O)N(C)C2O1
InChIInChI=1S/C21H18F4N4O5S/c1-9-11(16-17(31)28(2)20(32)29(3)18(16)33-9)7-15(30)27-19-26-13(8-35-19)10-4-5-12(22)14(6-10)34-21(23,24)25/h4-6,8,16,18H,7H2,1-3H3,(H,26,27,30)
InChIKeyAQFNXBJNGCICJN-UHFFFAOYSA-N
MW514.46 g/mol
LogP3.95
Rot. Bonds5

About N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide

N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 75253912) has the molecular formula C21H18F4N4O5S and a molecular weight of 514.46 g/mol. Its IUPAC name is N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide
PubChem CID75253912
Molecular FormulaC21H18F4N4O5S
Molecular Weight514.46 g/mol
Exact Mass514.09
IUPAC NameN-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCC1=C(CC(=O)Nc2nc(-c3ccc(F)c(OC(F)(F)F)c3)cs2)C2C(=O)N(C)C(=O)N(C)C2O1
InChIInChI=1S/C21H18F4N4O5S/c1-9-11(16-17(31)28(2)20(32)29(3)18(16)33-9)7-15(30)27-19-26-13(8-35-19)10-4-5-12(22)14(6-10)34-21(23,24)25/h4-6,8,16,18H,7H2,1-3H3,(H,26,27,30)
InChIKeyAQFNXBJNGCICJN-UHFFFAOYSA-N
XLogP3.95
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide (CID 75253912) is N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide is CC1=C(CC(=O)Nc2nc(-c3ccc(F)c(OC(F)(F)F)c3)cs2)C2C(=O)N(C)C(=O)N(C)C2O1.
What is the InChIKey of N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is AQFNXBJNGCICJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O5S/c1-9-11(16-17(31)28(2)20(32)29(3)18(16)33-9)7-15(30)27-19-26-13(8-35-19)10-4-5-12(22)14(6-10)34-21(23,24)25/h4-6,8,16,18H,7H2,1-3H3,(H,26,27,30).
What are the key properties of N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide?
N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 514.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 75253912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).