1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine

C17H18F3N3 — CID 165433313

IUPAC1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine
SMILESFc1cncc(CN2CCN(Cc3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C17H18F3N3/c18-15-2-1-14(17(20)8-15)12-23-5-3-22(4-6-23)11-13-7-16(19)10-21-9-13/h1-2,7-10H,3-6,11-12H2
InChIKeyVHWLRSGDYUPMMZ-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.82
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine

1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine (PubChem CID 165433313) has the molecular formula C17H18F3N3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine
PubChem CID165433313
Molecular FormulaC17H18F3N3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine
SMILESFc1cncc(CN2CCN(Cc3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C17H18F3N3/c18-15-2-1-14(17(20)8-15)12-23-5-3-22(4-6-23)11-13-7-16(19)10-21-9-13/h1-2,7-10H,3-6,11-12H2
InChIKeyVHWLRSGDYUPMMZ-UHFFFAOYSA-N
XLogP2.82
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine
CID 171334559
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanamine
CID 55218660
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanol
CID 2057631
4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-sulfonyl fluoride
CID 154879461
1-[(2,4-difluorophenyl)methyl]piperazine;hydrochloride
CID 90039977
3-fluoro-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyridine
CID 171323447
4-chloro-1-[(2,4-difluorophenyl)methyl]piperidine
CID 63389167
1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
CID 171994100
3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
CID 171690429
3-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluoropyridine
CID 70894132
2-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-4-methylpyrimidine
CID 166604628

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine (CID 165433313) is 1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine is Fc1cncc(CN2CCN(Cc3ccc(F)cc3F)CC2)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine?
The InChIKey is VHWLRSGDYUPMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3/c18-15-2-1-14(17(20)8-15)12-23-5-3-22(4-6-23)11-13-7-16(19)10-21-9-13/h1-2,7-10H,3-6,11-12H2.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine?
1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine has a molecular weight of 321.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine is sourced from PubChem (CID 165433313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).