1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one

C16H19F5N4O — CID 14554113

IUPAC1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(c2ccnc(C(F)(F)C(F)(F)F)n2)CC1
InChIInChI=1S/C16H19F5N4O/c17-15(18,16(19,20)21)14-22-6-3-12(23-14)24-8-4-11(5-9-24)10-25-7-1-2-13(25)26/h3,6,11H,1-2,4-5,7-10H2
InChIKeyLKMFBUMXOCAGRW-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.97
Rot. Bonds4

About 1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 14554113) has the molecular formula C16H19F5N4O and a molecular weight of 378.35 g/mol. Its IUPAC name is 1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID14554113
Molecular FormulaC16H19F5N4O
Molecular Weight378.35 g/mol
Exact Mass378.15
IUPAC Name1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(c2ccnc(C(F)(F)C(F)(F)F)n2)CC1
InChIInChI=1S/C16H19F5N4O/c17-15(18,16(19,20)21)14-22-6-3-12(23-14)24-8-4-11(5-9-24)10-25-7-1-2-13(25)26/h3,6,11H,1-2,4-5,7-10H2
InChIKeyLKMFBUMXOCAGRW-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one (CID 14554113) is 1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1CCN(c2ccnc(C(F)(F)C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is LKMFBUMXOCAGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5N4O/c17-15(18,16(19,20)21)14-22-6-3-12(23-14)24-8-4-11(5-9-24)10-25-7-1-2-13(25)26/h3,6,11H,1-2,4-5,7-10H2.
What are the key properties of 1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 378.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 14554113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).