[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone

C18H22FN5O — CID 53192468

IUPAC[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
SMILESO=C(C1CCCN1)N1CCC(c2nc(-c3ccc(F)cc3)n[nH]2)CC1
InChIInChI=1S/C18H22FN5O/c19-14-5-3-12(4-6-14)16-21-17(23-22-16)13-7-10-24(11-8-13)18(25)15-2-1-9-20-15/h3-6,13,15,20H,1-2,7-11H2,(H,21,22,23)
InChIKeyXEFYVADTBSESEM-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.07
Rot. Bonds3

About [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone

[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 53192468) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID53192468
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
SMILESO=C(C1CCCN1)N1CCC(c2nc(-c3ccc(F)cc3)n[nH]2)CC1
InChIInChI=1S/C18H22FN5O/c19-14-5-3-12(4-6-14)16-21-17(23-22-16)13-7-10-24(11-8-13)18(25)15-2-1-9-20-15/h3-6,13,15,20H,1-2,7-11H2,(H,21,22,23)
InChIKeyXEFYVADTBSESEM-UHFFFAOYSA-N
XLogP2.07
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone 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 [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone (CID 53192468) is [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone is O=C(C1CCCN1)N1CCC(c2nc(-c3ccc(F)cc3)n[nH]2)CC1.
What is the InChIKey of [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is XEFYVADTBSESEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c19-14-5-3-12(4-6-14)16-21-17(23-22-16)13-7-10-24(11-8-13)18(25)15-2-1-9-20-15/h3-6,13,15,20H,1-2,7-11H2,(H,21,22,23).
What are the key properties of [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone?
[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 343.41 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 53192468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).