1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one

C18H25F3N4O — CID 56879839

IUPAC1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCC1CCN(c2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C18H25F3N4O/c19-18(20,21)8-3-15-4-9-22-17(23-15)25-12-6-14(7-13-25)5-11-24-10-1-2-16(24)26/h4,9,14H,1-3,5-8,10-13H2
InChIKeyKNUAUUASWWLVNE-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.20
Rot. Bonds6

About 1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one

1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one (PubChem CID 56879839) has the molecular formula C18H25F3N4O and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one
PubChem CID56879839
Molecular FormulaC18H25F3N4O
Molecular Weight370.42 g/mol
Exact Mass370.20
IUPAC Name1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCC1CCN(c2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C18H25F3N4O/c19-18(20,21)8-3-15-4-9-22-17(23-15)25-12-6-14(7-13-25)5-11-24-10-1-2-16(24)26/h4,9,14H,1-3,5-8,10-13H2
InChIKeyKNUAUUASWWLVNE-UHFFFAOYSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one (CID 56879839) is 1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCC1CCN(c2nccc(CCC(F)(F)F)n2)CC1.
What is the InChIKey of 1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one?
The InChIKey is KNUAUUASWWLVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O/c19-18(20,21)8-3-15-4-9-22-17(23-15)25-12-6-14(7-13-25)5-11-24-10-1-2-16(24)26/h4,9,14H,1-3,5-8,10-13H2.
What are the key properties of 1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one?
1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one has a molecular weight of 370.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 56879839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).