[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone

C18H18F3N3O — CID 122142183

IUPAC[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESCC(c1ccc(F)cc1F)N1CCN(C(=O)c2ccncc2F)CC1
InChIInChI=1S/C18H18F3N3O/c1-12(14-3-2-13(19)10-16(14)20)23-6-8-24(9-7-23)18(25)15-4-5-22-11-17(15)21/h2-5,10-12H,6-9H2,1H3
InChIKeyHWDSMEOJQVVQQB-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.02
Rot. Bonds3

About [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone

[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone (PubChem CID 122142183) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone
PubChem CID122142183
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESCC(c1ccc(F)cc1F)N1CCN(C(=O)c2ccncc2F)CC1
InChIInChI=1S/C18H18F3N3O/c1-12(14-3-2-13(19)10-16(14)20)23-6-8-24(9-7-23)18(25)15-4-5-22-11-17(15)21/h2-5,10-12H,6-9H2,1H3
InChIKeyHWDSMEOJQVVQQB-UHFFFAOYSA-N
XLogP3.02
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-butan-2-ylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 105066571
(5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 120646250
1-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 115646355
2-[4-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]acetamide
CID 94435985
2-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]acetamide
CID 56818364
[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119877516
(1-aminocyclopentyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 119877513
[(1R,2R)-2-aminocyclopentyl]-[4-[(1R)-1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 125146639
(4-cyclopropylidenepiperidin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 121184189
2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 119877493
(3-fluoro-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 64950699
[4-(ethylamino)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64950641

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The IUPAC name of [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone (CID 122142183) is [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The canonical SMILES for [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone is CC(c1ccc(F)cc1F)N1CCN(C(=O)c2ccncc2F)CC1.
What is the InChIKey of [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
The InChIKey is HWDSMEOJQVVQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c1-12(14-3-2-13(19)10-16(14)20)23-6-8-24(9-7-23)18(25)15-4-5-22-11-17(15)21/h2-5,10-12H,6-9H2,1H3.
What are the key properties of [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone?
[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone has a molecular weight of 349.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 122142183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).