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

C18H22FN5O — CID 176618499

IUPAC1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(c2ccc(-c3cn[nH]n3)cc2F)CC1
InChIInChI=1S/C18H22FN5O/c19-15-10-14(16-11-20-22-21-16)3-4-17(15)23-8-5-13(6-9-23)12-24-7-1-2-18(24)25/h3-4,10-11,13H,1-2,5-9,12H2,(H,20,21,22)
InChIKeyMCOPJHROSZFBNB-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.45
Rot. Bonds4

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

1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 176618499) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID176618499
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(c2ccc(-c3cn[nH]n3)cc2F)CC1
InChIInChI=1S/C18H22FN5O/c19-15-10-14(16-11-20-22-21-16)3-4-17(15)23-8-5-13(6-9-23)12-24-7-1-2-18(24)25/h3-4,10-11,13H,1-2,5-9,12H2,(H,20,21,22)
InChIKeyMCOPJHROSZFBNB-UHFFFAOYSA-N
XLogP2.45
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one (CID 176618499) is 1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1CCN(c2ccc(-c3cn[nH]n3)cc2F)CC1.
What is the InChIKey of 1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is MCOPJHROSZFBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c19-15-10-14(16-11-20-22-21-16)3-4-17(15)23-8-5-13(6-9-23)12-24-7-1-2-18(24)25/h3-4,10-11,13H,1-2,5-9,12H2,(H,20,21,22).
What are the key properties of 1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 343.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-fluoro-4-(2H-triazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 176618499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).