N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide

C21H17ClF4N4O5S — CID 75253822

IUPACN-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCN1C(=O)C2C(CC(=O)Nc3nc(-c4cc(F)c(OCC(F)(F)F)c(Cl)c4)cs3)=COC2N(C)C1=O
InChIInChI=1S/C21H17ClF4N4O5S/c1-29-17(32)15-10(6-34-18(15)30(2)20(29)33)5-14(31)28-19-27-13(7-36-19)9-3-11(22)16(12(23)4-9)35-8-21(24,25)26/h3-4,6-7,15,18H,5,8H2,1-2H3,(H,27,28,31)
InChIKeyQQFVCNCEJYBEMV-UHFFFAOYSA-N
MW548.90 g/mol
LogP4.25
Rot. Bonds6

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

N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 75253822) has the molecular formula C21H17ClF4N4O5S and a molecular weight of 548.90 g/mol. Its IUPAC name is N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide
PubChem CID75253822
Molecular FormulaC21H17ClF4N4O5S
Molecular Weight548.90 g/mol
Exact Mass548.05
IUPAC NameN-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCN1C(=O)C2C(CC(=O)Nc3nc(-c4cc(F)c(OCC(F)(F)F)c(Cl)c4)cs3)=COC2N(C)C1=O
InChIInChI=1S/C21H17ClF4N4O5S/c1-29-17(32)15-10(6-34-18(15)30(2)20(29)33)5-14(31)28-19-27-13(7-36-19)9-3-11(22)16(12(23)4-9)35-8-21(24,25)26/h3-4,6-7,15,18H,5,8H2,1-2H3,(H,27,28,31)
InChIKeyQQFVCNCEJYBEMV-UHFFFAOYSA-N
XLogP4.25
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.90
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-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-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide (CID 75253822) is N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide is CN1C(=O)C2C(CC(=O)Nc3nc(-c4cc(F)c(OCC(F)(F)F)c(Cl)c4)cs3)=COC2N(C)C1=O.
What is the InChIKey of N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is QQFVCNCEJYBEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O5S/c1-29-17(32)15-10(6-34-18(15)30(2)20(29)33)5-14(31)28-19-27-13(7-36-19)9-3-11(22)16(12(23)4-9)35-8-21(24,25)26/h3-4,6-7,15,18H,5,8H2,1-2H3,(H,27,28,31).
What are the key properties of N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide?
N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 548.90 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxo-4a,7a-dihydrofuro[2,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 75253822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).