(2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid

C12H12F4N4O4 — CID 126622904

IUPAC(2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccnc(OCC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H12F4N4O4/c13-6-3-7(20(4-6)11(22)23)9(21)18-8-1-2-17-10(19-8)24-5-12(14,15)16/h1-2,6-7H,3-5H2,(H,22,23)(H,17,18,19,21)/t6-,7+/m1/s1
InChIKeyDGYNUKMUPLVCIL-RQJHMYQMSA-N
MW352.24 g/mol
LogP1.45
Rot. Bonds4

About (2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 126622904) has the molecular formula C12H12F4N4O4 and a molecular weight of 352.24 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID126622904
Molecular FormulaC12H12F4N4O4
Molecular Weight352.24 g/mol
Exact Mass352.08
IUPAC Name(2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccnc(OCC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H12F4N4O4/c13-6-3-7(20(4-6)11(22)23)9(21)18-8-1-2-17-10(19-8)24-5-12(14,15)16/h1-2,6-7H,3-5H2,(H,22,23)(H,17,18,19,21)/t6-,7+/m1/s1
InChIKeyDGYNUKMUPLVCIL-RQJHMYQMSA-N
XLogP1.45
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 126622904) is (2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1ccnc(OCC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is DGYNUKMUPLVCIL-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H12F4N4O4/c13-6-3-7(20(4-6)11(22)23)9(21)18-8-1-2-17-10(19-8)24-5-12(14,15)16/h1-2,6-7H,3-5H2,(H,22,23)(H,17,18,19,21)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 352.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126622904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).