1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

C16H23F2N5O — CID 167776070

IUPAC1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESCC1CC1n1c(CN2CCCC2=O)nnc1N1CCC(F)(F)CC1
InChIInChI=1S/C16H23F2N5O/c1-11-9-12(11)23-13(10-22-6-2-3-14(22)24)19-20-15(23)21-7-4-16(17,18)5-8-21/h11-12H,2-10H2,1H3
InChIKeyMHMBFHCZLQLIOR-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.22
Rot. Bonds4

About 1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (PubChem CID 167776070) has the molecular formula C16H23F2N5O and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
PubChem CID167776070
Molecular FormulaC16H23F2N5O
Molecular Weight339.39 g/mol
Exact Mass339.19
IUPAC Name1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESCC1CC1n1c(CN2CCCC2=O)nnc1N1CCC(F)(F)CC1
InChIInChI=1S/C16H23F2N5O/c1-11-9-12(11)23-13(10-22-6-2-3-14(22)24)19-20-15(23)21-7-4-16(17,18)5-8-21/h11-12H,2-10H2,1H3
InChIKeyMHMBFHCZLQLIOR-UHFFFAOYSA-N
XLogP2.22
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (CID 167776070) is 1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is CC1CC1n1c(CN2CCCC2=O)nnc1N1CCC(F)(F)CC1.
What is the InChIKey of 1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is MHMBFHCZLQLIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N5O/c1-11-9-12(11)23-13(10-22-6-2-3-14(22)24)19-20-15(23)21-7-4-16(17,18)5-8-21/h11-12H,2-10H2,1H3.
What are the key properties of 1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 339.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4,4-difluoropiperidin-1-yl)-4-(2-methylcyclopropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 167776070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).