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

C21H16ClF3N4O5S — CID 46917681

IUPACN-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OCC(F)(F)F)c(Cl)c4)cs3)coc2n(C)c1=O
InChIInChI=1S/C21H16ClF3N4O5S/c1-28-17(31)16-11(7-33-18(16)29(2)20(28)32)6-15(30)27-19-26-13(8-35-19)10-3-4-14(12(22)5-10)34-9-21(23,24)25/h3-5,7-8H,6,9H2,1-2H3,(H,26,27,30)
InChIKeyKDULHEBQVMXFLR-UHFFFAOYSA-N
MW528.90 g/mol
LogP3.73
Rot. Bonds6

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

N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 46917681) has the molecular formula C21H16ClF3N4O5S and a molecular weight of 528.90 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
PubChem CID46917681
Molecular FormulaC21H16ClF3N4O5S
Molecular Weight528.90 g/mol
Exact Mass528.05
IUPAC NameN-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OCC(F)(F)F)c(Cl)c4)cs3)coc2n(C)c1=O
InChIInChI=1S/C21H16ClF3N4O5S/c1-28-17(31)16-11(7-33-18(16)29(2)20(28)32)6-15(30)27-19-26-13(8-35-19)10-3-4-14(12(22)5-10)34-9-21(23,24)25/h3-5,7-8H,6,9H2,1-2H3,(H,26,27,30)
InChIKeyKDULHEBQVMXFLR-UHFFFAOYSA-N
XLogP3.73
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (CID 46917681) is N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide is Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OCC(F)(F)F)c(Cl)c4)cs3)coc2n(C)c1=O.
What is the InChIKey of N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is KDULHEBQVMXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O5S/c1-28-17(31)16-11(7-33-18(16)29(2)20(28)32)6-15(30)27-19-26-13(8-35-19)10-3-4-14(12(22)5-10)34-9-21(23,24)25/h3-5,7-8H,6,9H2,1-2H3,(H,26,27,30).
What are the key properties of N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 528.90 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 46917681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).