N-[4-[3-chloro-5-fluoro-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

C21H15ClF4N4O5S — CID 46917901

IUPACN-[4-[3-chloro-5-fluoro-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(-c4cc(F)c(OCC(F)(F)F)c(Cl)c4)cs3)coc2n(C)c1=O
InChIInChI=1S/C21H15ClF4N4O5S/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/h3-4,6-7H,5,8H2,1-2H3,(H,27,28,31)
InChIKeyQEIWOHNHKVKLRF-UHFFFAOYSA-N
MW546.89 g/mol
LogP3.87
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-dioxofuro[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-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 46917901) has the molecular formula C21H15ClF4N4O5S and a molecular weight of 546.89 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-dioxofuro[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-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
PubChem CID46917901
Molecular FormulaC21H15ClF4N4O5S
Molecular Weight546.89 g/mol
Exact Mass546.04
IUPAC NameN-[4-[3-chloro-5-fluoro-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(-c4cc(F)c(OCC(F)(F)F)c(Cl)c4)cs3)coc2n(C)c1=O
InChIInChI=1S/C21H15ClF4N4O5S/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/h3-4,6-7H,5,8H2,1-2H3,(H,27,28,31)
InChIKeyQEIWOHNHKVKLRF-UHFFFAOYSA-N
XLogP3.87
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[3-chloro-5-fluoro-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-5-fluoro-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-5-fluoro-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 46917901) is N-[4-[3-chloro-5-fluoro-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-5-fluoro-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-5-fluoro-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(-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-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is QEIWOHNHKVKLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N4O5S/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/h3-4,6-7H,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-dioxofuro[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-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 546.89 g/mol, XLogP of 3.87, 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-5-fluoro-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 46917901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).