1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid

C23H18F3N3O6 — CID 90020618

IUPAC1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1c(C(C)n2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)oc(=O)n4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O6/c1-11-14(5-4-6-16(11)23(24,25)26)12(2)29-19(30)15(20(31)32)10-28(21(29)33)13-7-8-17-18(9-13)35-22(34)27(17)3/h4-10,12H,1-3H3,(H,31,32)
InChIKeyNKRMNYDHOQFMLQ-UHFFFAOYSA-N
MW489.41 g/mol
LogP3.08
Rot. Bonds4

About 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 90020618) has the molecular formula C23H18F3N3O6 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID90020618
Molecular FormulaC23H18F3N3O6
Molecular Weight489.41 g/mol
Exact Mass489.11
IUPAC Name1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1c(C(C)n2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)oc(=O)n4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O6/c1-11-14(5-4-6-16(11)23(24,25)26)12(2)29-19(30)15(20(31)32)10-28(21(29)33)13-7-8-17-18(9-13)35-22(34)27(17)3/h4-10,12H,1-3H3,(H,31,32)
InChIKeyNKRMNYDHOQFMLQ-UHFFFAOYSA-N
XLogP3.08
TPSA116.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 91758792
CID 91758792
CID 118063591
CID 118063591
CID 131709319
CID 131709319
CID 131709320
CID 131709320
CID 131709322
CID 131709322
CID 131709323
CID 131709323
CID 131709325
CID 131709325
CID 131709436
CID 131709436
CID 131709437
CID 131709437
CID 131709438
CID 131709438
CID 131709439
CID 131709439
CID 131709441
CID 131709441

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 90020618) is 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid is Cc1c(C(C)n2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)oc(=O)n4C)c2=O)cccc1C(F)(F)F.
What is the InChIKey of 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is NKRMNYDHOQFMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O6/c1-11-14(5-4-6-16(11)23(24,25)26)12(2)29-19(30)15(20(31)32)10-28(21(29)33)13-7-8-17-18(9-13)35-22(34)27(17)3/h4-10,12H,1-3H3,(H,31,32).
What are the key properties of 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 489.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 90020618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).