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

C21H16F5N5O4S — CID 46944852

IUPACN-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3cc(F)c(OCC(F)(F)F)c(F)c3)cs2)n(C)c1=O
InChIInChI=1S/C21H16F5N5O4S/c1-29-14-3-4-31(16(14)18(33)30(2)20(29)34)7-15(32)28-19-27-13(8-36-19)10-5-11(22)17(12(23)6-10)35-9-21(24,25)26/h3-6,8H,7,9H2,1-2H3,(H,27,28,32)
InChIKeyNLQAMAXKCHXKCL-UHFFFAOYSA-N
MW529.45 g/mol
LogP3.02
Rot. Bonds6

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

N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide (PubChem CID 46944852) has the molecular formula C21H16F5N5O4S and a molecular weight of 529.45 g/mol. Its IUPAC name is N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
PubChem CID46944852
Molecular FormulaC21H16F5N5O4S
Molecular Weight529.45 g/mol
Exact Mass529.08
IUPAC NameN-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3cc(F)c(OCC(F)(F)F)c(F)c3)cs2)n(C)c1=O
InChIInChI=1S/C21H16F5N5O4S/c1-29-14-3-4-31(16(14)18(33)30(2)20(29)34)7-15(32)28-19-27-13(8-36-19)10-5-11(22)17(12(23)6-10)35-9-21(24,25)26/h3-6,8H,7,9H2,1-2H3,(H,27,28,32)
InChIKeyNLQAMAXKCHXKCL-UHFFFAOYSA-N
XLogP3.02
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide (CID 46944852) is N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide is Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3cc(F)c(OCC(F)(F)F)c(F)c3)cs2)n(C)c1=O.
What is the InChIKey of N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The InChIKey is NLQAMAXKCHXKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O4S/c1-29-14-3-4-31(16(14)18(33)30(2)20(29)34)7-15(32)28-19-27-13(8-36-19)10-5-11(22)17(12(23)6-10)35-9-21(24,25)26/h3-6,8H,7,9H2,1-2H3,(H,27,28,32).
What are the key properties of N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide has a molecular weight of 529.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 46944852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).