(4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C13H19F2N5O — CID 120954943

IUPAC(4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCCN(C(=O)C3CC(F)(F)CN3)C2)n[nH]1
InChIInChI=1S/C13H19F2N5O/c1-8-17-11(19-18-8)9-3-2-4-20(6-9)12(21)10-5-13(14,15)7-16-10/h9-10,16H,2-7H2,1H3,(H,17,18,19)
InChIKeyBLWGGJJJIKFOFP-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.82
Rot. Bonds2

About (4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 120954943) has the molecular formula C13H19F2N5O and a molecular weight of 299.33 g/mol. Its IUPAC name is (4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID120954943
Molecular FormulaC13H19F2N5O
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name(4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCCN(C(=O)C3CC(F)(F)CN3)C2)n[nH]1
InChIInChI=1S/C13H19F2N5O/c1-8-17-11(19-18-8)9-3-2-4-20(6-9)12(21)10-5-13(14,15)7-16-10/h9-10,16H,2-7H2,1H3,(H,17,18,19)
InChIKeyBLWGGJJJIKFOFP-UHFFFAOYSA-N
XLogP0.82
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone 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 (4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 120954943) is (4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc(C2CCCN(C(=O)C3CC(F)(F)CN3)C2)n[nH]1.
What is the InChIKey of (4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is BLWGGJJJIKFOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N5O/c1-8-17-11(19-18-8)9-3-2-4-20(6-9)12(21)10-5-13(14,15)7-16-10/h9-10,16H,2-7H2,1H3,(H,17,18,19).
What are the key properties of (4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 299.33 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropyrrolidin-2-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 120954943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).