4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid

C21H16F3N3O6 — CID 68759102

IUPAC4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(=O)[nH]c(=O)n2Cc2ccccc2)c(OC(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O6/c22-21(23,24)33-16-8-13(19(30)31)6-7-14(16)10-25-18(29)15-9-17(28)26-20(32)27(15)11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,25,29)(H,30,31)(H,26,28,32)
InChIKeyNHBUDSFFXOHMRT-UHFFFAOYSA-N
MW463.37 g/mol
LogP2.11
Rot. Bonds7

About 4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid

4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid (PubChem CID 68759102) has the molecular formula C21H16F3N3O6 and a molecular weight of 463.37 g/mol. Its IUPAC name is 4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid
PubChem CID68759102
Molecular FormulaC21H16F3N3O6
Molecular Weight463.37 g/mol
Exact Mass463.10
IUPAC Name4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(=O)[nH]c(=O)n2Cc2ccccc2)c(OC(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O6/c22-21(23,24)33-16-8-13(19(30)31)6-7-14(16)10-25-18(29)15-9-17(28)26-20(32)27(15)11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,25,29)(H,30,31)(H,26,28,32)
InChIKeyNHBUDSFFXOHMRT-UHFFFAOYSA-N
XLogP2.11
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid
CID 68757817
2,6-dioxo-3-(phenylmethoxymethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-4-carboxamide
CID 68787934
3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide
CID 91358570
3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 89012755
5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 68798913
1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 171622066
3-(2-morpholin-4-ylethyl)-2,4-dioxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide
CID 70833572
3-[2-(diethylamino)ethyl]-2,4-dioxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide
CID 70833574
4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 162582853
3-methyl-2,4-dioxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 121025333
N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356
3-phenyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 25357745

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid (CID 68759102) is 4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(=O)[nH]c(=O)n2Cc2ccccc2)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is NHBUDSFFXOHMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O6/c22-21(23,24)33-16-8-13(19(30)31)6-7-14(16)10-25-18(29)15-9-17(28)26-20(32)27(15)11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,25,29)(H,30,31)(H,26,28,32).
What are the key properties of 4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid?
4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 463.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 68759102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).