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

C17H18F4N4 — CID 171994100

IUPAC1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
SMILESFc1cncc(CN2CCN(Cc3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C17H18F4N4/c18-15-7-13(8-22-10-15)11-24-3-5-25(6-4-24)12-16-2-1-14(9-23-16)17(19,20)21/h1-2,7-10H,3-6,11-12H2
InChIKeyBQTWVHBONAKINQ-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.95
Rot. Bonds4

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

1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine (PubChem CID 171994100) has the molecular formula C17H18F4N4 and a molecular weight of 354.35 g/mol. Its IUPAC name is 1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
PubChem CID171994100
Molecular FormulaC17H18F4N4
Molecular Weight354.35 g/mol
Exact Mass354.15
IUPAC Name1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
SMILESFc1cncc(CN2CCN(Cc3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C17H18F4N4/c18-15-7-13(8-22-10-15)11-24-3-5-25(6-4-24)12-16-2-1-14(9-23-16)17(19,20)21/h1-2,7-10H,3-6,11-12H2
InChIKeyBQTWVHBONAKINQ-UHFFFAOYSA-N
XLogP2.95
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
CID 171995648
1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 162536610
3-fluoro-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyridine
CID 171323447
7-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]quinazoline
CID 171334705
[4,7-bis[[hydroxy(methyl)phosphoryl]methyl]-10-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid
CID 162536612
1-[(2,4-difluorophenyl)methyl]-4-[(5-fluoro-3-pyridinyl)methyl]piperazine
CID 165433313
2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]quinoxaline
CID 171327302
4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-sulfonyl fluoride
CID 154879461
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
4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 166604849
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine?
The IUPAC name of 1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine (CID 171994100) is 1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine is Fc1cncc(CN2CCN(Cc3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of 1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine?
The InChIKey is BQTWVHBONAKINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4/c18-15-7-13(8-22-10-15)11-24-3-5-25(6-4-24)12-16-2-1-14(9-23-16)17(19,20)21/h1-2,7-10H,3-6,11-12H2.
What are the key properties of 1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine?
1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine has a molecular weight of 354.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-pyridinyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazine is sourced from PubChem (CID 171994100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).