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

C25H31FN4 — CID 45227559

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCN(Cc1cn[nH]c1-c1ccccc1)CC1CCCN(CCc2ccc(F)cc2)C1
InChIInChI=1S/C25H31FN4/c1-29(19-23-16-27-28-25(23)22-7-3-2-4-8-22)17-21-6-5-14-30(18-21)15-13-20-9-11-24(26)12-10-20/h2-4,7-12,16,21H,5-6,13-15,17-19H2,1H3,(H,27,28)
InChIKeyGQHMAXASOPVKLB-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.60
Rot. Bonds8

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

1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 45227559) has the molecular formula C25H31FN4 and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID45227559
Molecular FormulaC25H31FN4
Molecular Weight406.55 g/mol
Exact Mass406.25
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCN(Cc1cn[nH]c1-c1ccccc1)CC1CCCN(CCc2ccc(F)cc2)C1
InChIInChI=1S/C25H31FN4/c1-29(19-23-16-27-28-25(23)22-7-3-2-4-8-22)17-21-6-5-14-30(18-21)15-13-20-9-11-24(26)12-10-20/h2-4,7-12,16,21H,5-6,13-15,17-19H2,1H3,(H,27,28)
InChIKeyGQHMAXASOPVKLB-UHFFFAOYSA-N
XLogP4.60
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.60
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-phenyl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine (CID 45227559) is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine is CN(Cc1cn[nH]c1-c1ccccc1)CC1CCCN(CCc2ccc(F)cc2)C1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is GQHMAXASOPVKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4/c1-29(19-23-16-27-28-25(23)22-7-3-2-4-8-22)17-21-6-5-14-30(18-21)15-13-20-9-11-24(26)12-10-20/h2-4,7-12,16,21H,5-6,13-15,17-19H2,1H3,(H,27,28).
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine?
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 406.55 g/mol, XLogP of 4.60, 8 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-phenyl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 45227559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).