4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one

C17H24F3N5O2 — CID 163343759

IUPAC4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)n(C2CC2)c1=O
InChIInChI=1S/C17H24F3N5O2/c1-22-16(27)25(12-2-3-12)14(21-22)11-4-7-23(8-5-11)13-6-9-24(15(13)26)10-17(18,19)20/h11-13H,2-10H2,1H3
InChIKeyYYQYUBKTTHOXPK-UHFFFAOYSA-N
MW387.41 g/mol
LogP1.26
Rot. Bonds4

About 4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one

4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 163343759) has the molecular formula C17H24F3N5O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID163343759
Molecular FormulaC17H24F3N5O2
Molecular Weight387.41 g/mol
Exact Mass387.19
IUPAC Name4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)n(C2CC2)c1=O
InChIInChI=1S/C17H24F3N5O2/c1-22-16(27)25(12-2-3-12)14(21-22)11-4-7-23(8-5-11)13-6-9-24(15(13)26)10-17(18,19)20/h11-13H,2-10H2,1H3
InChIKeyYYQYUBKTTHOXPK-UHFFFAOYSA-N
XLogP1.26
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 163343759) is 4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is YYQYUBKTTHOXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O2/c1-22-16(27)25(12-2-3-12)14(21-22)11-4-7-23(8-5-11)13-6-9-24(15(13)26)10-17(18,19)20/h11-13H,2-10H2,1H3.
What are the key properties of 4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 387.41 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 163343759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).