1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one

C18H21F2N5O — CID 176618456

IUPAC1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(c2c(F)cc(-c3cn[nH]n3)cc2F)CC1
InChIInChI=1S/C18H21F2N5O/c19-14-8-13(16-10-21-23-22-16)9-15(20)18(14)24-6-3-12(4-7-24)11-25-5-1-2-17(25)26/h8-10,12H,1-7,11H2,(H,21,22,23)
InChIKeyRNALWHPJIMYUOT-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.59
Rot. Bonds4

About 1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 176618456) has the molecular formula C18H21F2N5O and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID176618456
Molecular FormulaC18H21F2N5O
Molecular Weight361.40 g/mol
Exact Mass361.17
IUPAC Name1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(c2c(F)cc(-c3cn[nH]n3)cc2F)CC1
InChIInChI=1S/C18H21F2N5O/c19-14-8-13(16-10-21-23-22-16)9-15(20)18(14)24-6-3-12(4-7-24)11-25-5-1-2-17(25)26/h8-10,12H,1-7,11H2,(H,21,22,23)
InChIKeyRNALWHPJIMYUOT-UHFFFAOYSA-N
XLogP2.59
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one (CID 176618456) is 1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1CCN(c2c(F)cc(-c3cn[nH]n3)cc2F)CC1.
What is the InChIKey of 1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is RNALWHPJIMYUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O/c19-14-8-13(16-10-21-23-22-16)9-15(20)18(14)24-6-3-12(4-7-24)11-25-5-1-2-17(25)26/h8-10,12H,1-7,11H2,(H,21,22,23).
What are the key properties of 1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 361.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2,6-difluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 176618456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).