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

C22H20ClF3N4O5S — CID 75253944

IUPACN-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)c(Cl)c3)cs2)C2C(=O)N(C)C(=O)N(C)C2O1
InChIInChI=1S/C22H20ClF3N4O5S/c1-10-12(17-18(32)29(2)21(33)30(3)19(17)35-10)7-16(31)28-20-27-14(8-36-20)11-4-5-15(13(23)6-11)34-9-22(24,25)26/h4-6,8,17,19H,7,9H2,1-3H3,(H,27,28,31)
InChIKeyPPZJUPZCUBBPAC-UHFFFAOYSA-N
MW544.94 g/mol
LogP4.50
Rot. Bonds6

About N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)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-[3-chloro-4-(2,2,2-trifluoroethoxy)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 75253944) has the molecular formula C22H20ClF3N4O5S and a molecular weight of 544.94 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)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-[3-chloro-4-(2,2,2-trifluoroethoxy)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 CID75253944
Molecular FormulaC22H20ClF3N4O5S
Molecular Weight544.94 g/mol
Exact Mass544.08
IUPAC NameN-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)c(Cl)c3)cs2)C2C(=O)N(C)C(=O)N(C)C2O1
InChIInChI=1S/C22H20ClF3N4O5S/c1-10-12(17-18(32)29(2)21(33)30(3)19(17)35-10)7-16(31)28-20-27-14(8-36-20)11-4-5-15(13(23)6-11)34-9-22(24,25)26/h4-6,8,17,19H,7,9H2,1-3H3,(H,27,28,31)
InChIKeyPPZJUPZCUBBPAC-UHFFFAOYSA-N
XLogP4.50
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.94
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)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-[3-chloro-4-(2,2,2-trifluoroethoxy)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-[3-chloro-4-(2,2,2-trifluoroethoxy)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 75253944) is N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)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-[3-chloro-4-(2,2,2-trifluoroethoxy)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-[3-chloro-4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)c(Cl)c3)cs2)C2C(=O)N(C)C(=O)N(C)C2O1.
What is the InChIKey of N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)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 PPZJUPZCUBBPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O5S/c1-10-12(17-18(32)29(2)21(33)30(3)19(17)35-10)7-16(31)28-20-27-14(8-36-20)11-4-5-15(13(23)6-11)34-9-22(24,25)26/h4-6,8,17,19H,7,9H2,1-3H3,(H,27,28,31).
What are the key properties of N-[4-[3-chloro-4-(2,2,2-trifluoroethoxy)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-[3-chloro-4-(2,2,2-trifluoroethoxy)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 544.94 g/mol, XLogP of 4.50, 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-4-(2,2,2-trifluoroethoxy)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 75253944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).