N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide

C22H18F4N4O4S — CID 46917316

IUPACN-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCc1oc2c(c1CC(=O)Nc1nc(-c3ccc(F)c(C(F)(F)F)c3)c(C)s1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H18F4N4O4S/c1-9-12(16-18(32)29(3)21(33)30(4)19(16)34-9)8-15(31)27-20-28-17(10(2)35-20)11-5-6-14(23)13(7-11)22(24,25)26/h5-7H,8H2,1-4H3,(H,27,28,31)
InChIKeyGQTHGPVTSGDJBM-UHFFFAOYSA-N
MW510.47 g/mol
LogP3.91
Rot. Bonds4

About N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide

N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 46917316) has the molecular formula C22H18F4N4O4S and a molecular weight of 510.47 g/mol. Its IUPAC name is N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
PubChem CID46917316
Molecular FormulaC22H18F4N4O4S
Molecular Weight510.47 g/mol
Exact Mass510.10
IUPAC NameN-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCc1oc2c(c1CC(=O)Nc1nc(-c3ccc(F)c(C(F)(F)F)c3)c(C)s1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H18F4N4O4S/c1-9-12(16-18(32)29(3)21(33)30(4)19(16)34-9)8-15(31)27-20-28-17(10(2)35-20)11-5-6-14(23)13(7-11)22(24,25)26/h5-7H,8H2,1-4H3,(H,27,28,31)
InChIKeyGQTHGPVTSGDJBM-UHFFFAOYSA-N
XLogP3.91
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (CID 46917316) is N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide is Cc1oc2c(c1CC(=O)Nc1nc(-c3ccc(F)c(C(F)(F)F)c3)c(C)s1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is GQTHGPVTSGDJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O4S/c1-9-12(16-18(32)29(3)21(33)30(4)19(16)34-9)8-15(31)27-20-28-17(10(2)35-20)11-5-6-14(23)13(7-11)22(24,25)26/h5-7H,8H2,1-4H3,(H,27,28,31).
What are the key properties of N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 510.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 46917316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).