1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

C20H29FN4 — CID 45249040

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine
SMILESCc1cc(CN(C)CC2CCCN(CCc3ccc(F)cc3)C2)n[nH]1
InChIInChI=1S/C20H29FN4/c1-16-12-20(23-22-16)15-24(2)13-18-4-3-10-25(14-18)11-9-17-5-7-19(21)8-6-17/h5-8,12,18H,3-4,9-11,13-15H2,1-2H3,(H,22,23)
InChIKeyZRSYQHOEDIEXQJ-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.24
Rot. Bonds7

About 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine (PubChem CID 45249040) has the molecular formula C20H29FN4 and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine
PubChem CID45249040
Molecular FormulaC20H29FN4
Molecular Weight344.48 g/mol
Exact Mass344.24
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine
SMILESCc1cc(CN(C)CC2CCCN(CCc3ccc(F)cc3)C2)n[nH]1
InChIInChI=1S/C20H29FN4/c1-16-12-20(23-22-16)15-24(2)13-18-4-3-10-25(14-18)11-9-17-5-7-19(21)8-6-17/h5-8,12,18H,3-4,9-11,13-15H2,1-2H3,(H,22,23)
InChIKeyZRSYQHOEDIEXQJ-UHFFFAOYSA-N
XLogP3.24
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine (CID 45249040) is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine is Cc1cc(CN(C)CC2CCCN(CCc3ccc(F)cc3)C2)n[nH]1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine?
The InChIKey is ZRSYQHOEDIEXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4/c1-16-12-20(23-22-16)15-24(2)13-18-4-3-10-25(14-18)11-9-17-5-7-19(21)8-6-17/h5-8,12,18H,3-4,9-11,13-15H2,1-2H3,(H,22,23).
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine?
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine has a molecular weight of 344.48 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine is sourced from PubChem (CID 45249040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).