[6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone

C12H17F2N3O — CID 123318508

IUPAC[6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone
SMILESCC1C=CC(C(F)F)=NC1C(=O)N1CCNCC1
InChIInChI=1S/C12H17F2N3O/c1-8-2-3-9(11(13)14)16-10(8)12(18)17-6-4-15-5-7-17/h2-3,8,10-11,15H,4-7H2,1H3
InChIKeyKJMIKQDDVGOFRG-UHFFFAOYSA-N
MW257.28 g/mol
LogP0.70
Rot. Bonds2

About [6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone

[6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone (PubChem CID 123318508) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is [6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone
PubChem CID123318508
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name[6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone
SMILESCC1C=CC(C(F)F)=NC1C(=O)N1CCNCC1
InChIInChI=1S/C12H17F2N3O/c1-8-2-3-9(11(13)14)16-10(8)12(18)17-6-4-15-5-7-17/h2-3,8,10-11,15H,4-7H2,1H3
InChIKeyKJMIKQDDVGOFRG-UHFFFAOYSA-N
XLogP0.70
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(6-methyl-2,3-dihydropyridine-2-carbonyl)piperazin-1-yl]ethyl]acetamide
CID 70287441
N-[2-[1-(2,3-dihydropyridine-2-carbonyl)piperidin-4-yl]ethyl]acetamide
CID 70289284
3-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-methylpiperazin-2-one
CID 168920810

Frequently Asked Questions

What is the IUPAC name of [6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone (CID 123318508) is [6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone is CC1C=CC(C(F)F)=NC1C(=O)N1CCNCC1.
What is the InChIKey of [6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is KJMIKQDDVGOFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-8-2-3-9(11(13)14)16-10(8)12(18)17-6-4-15-5-7-17/h2-3,8,10-11,15H,4-7H2,1H3.
What are the key properties of [6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone?
[6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 257.28 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(difluoromethyl)-3-methyl-2,3-dihydropyridin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 123318508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).