(3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C14H15F3N4O3 — CID 72868720

IUPAC(3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C14H15F3N4O3/c1-8(22)20-4-9-5-21(7-13(9,6-20)11(23)24)12-18-3-2-10(19-12)14(15,16)17/h2-3,9H,4-7H2,1H3,(H,23,24)/t9-,13-/m1/s1
InChIKeyFJUKZRFYDQARCL-NOZJJQNGSA-N
MW344.29 g/mol
LogP0.86
Rot. Bonds2

About (3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72868720) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is (3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72868720
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC Name(3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C14H15F3N4O3/c1-8(22)20-4-9-5-21(7-13(9,6-20)11(23)24)12-18-3-2-10(19-12)14(15,16)17/h2-3,9H,4-7H2,1H3,(H,23,24)/t9-,13-/m1/s1
InChIKeyFJUKZRFYDQARCL-NOZJJQNGSA-N
XLogP0.86
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

1-Oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 172220268
1-(6-Methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226893
1-(4-Methylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708183
1-[4-(Trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 64585846
3-Methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 64586239
3-Ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 64586425
3-Propyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 64586426
4-Methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 64586623
1-(Pyrimidin-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65065368
(3aR*,6aR*)-2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-hydroxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72846617
(3aR*,6aR*)-2-allyl-5-[4-(trifluoromethyl)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72912842
2-Methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 79371891

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72868720) is (3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(=O)N1C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is FJUKZRFYDQARCL-NOZJJQNGSA-N. The full InChI is InChI=1S/C14H15F3N4O3/c1-8(22)20-4-9-5-21(7-13(9,6-20)11(23)24)12-18-3-2-10(19-12)14(15,16)17/h2-3,9H,4-7H2,1H3,(H,23,24)/t9-,13-/m1/s1.
What are the key properties of (3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 344.29 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-acetyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72868720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).