1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone

C11H12F3N3O — CID 124759446

IUPAC1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@H]1CCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H12F3N3O/c1-7(18)8-3-5-17(6-8)10-15-4-2-9(16-10)11(12,13)14/h2,4,8H,3,5-6H2,1H3/t8-/m0/s1
InChIKeyFNJQYTHJWZPBGR-QMMMGPOBSA-N
MW259.23 g/mol
LogP1.91
Rot. Bonds2

About 1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone

1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone (PubChem CID 124759446) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is 1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone
PubChem CID124759446
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@H]1CCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H12F3N3O/c1-7(18)8-3-5-17(6-8)10-15-4-2-9(16-10)11(12,13)14/h2,4,8H,3,5-6H2,1H3/t8-/m0/s1
InChIKeyFNJQYTHJWZPBGR-QMMMGPOBSA-N
XLogP1.91
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone (CID 124759446) is 1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone is CC(=O)[C@H]1CCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone?
The InChIKey is FNJQYTHJWZPBGR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12F3N3O/c1-7(18)8-3-5-17(6-8)10-15-4-2-9(16-10)11(12,13)14/h2,4,8H,3,5-6H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone?
1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone has a molecular weight of 259.23 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 124759446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).