1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

C17H20F2N4O — CID 24793309

IUPAC1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)n1
InChIInChI=1S/C17H20F2N4O/c1-12-6-8-23(21-12)11-17(24)22-7-2-3-14(10-22)20-13-4-5-15(18)16(19)9-13/h4-6,8-9,14,20H,2-3,7,10-11H2,1H3
InChIKeyMRMRIIFMPUXZIB-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.57
Rot. Bonds4

About 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 24793309) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID24793309
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)n1
InChIInChI=1S/C17H20F2N4O/c1-12-6-8-23(21-12)11-17(24)22-7-2-3-14(10-22)20-13-4-5-15(18)16(19)9-13/h4-6,8-9,14,20H,2-3,7,10-11H2,1H3
InChIKeyMRMRIIFMPUXZIB-UHFFFAOYSA-N
XLogP2.57
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 24793309) is 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(CC(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)n1.
What is the InChIKey of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is MRMRIIFMPUXZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-12-6-8-23(21-12)11-17(24)22-7-2-3-14(10-22)20-13-4-5-15(18)16(19)9-13/h4-6,8-9,14,20H,2-3,7,10-11H2,1H3.
What are the key properties of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 334.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 24793309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).