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

C25H35FN4 — CID 74556431

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine
SMILESCN(CC1CCCN(CCc2ccc(F)cc2)C1)CC1CNNC1c1ccccc1
InChIInChI=1S/C25H35FN4/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/h2-4,7-12,21,23,25,27-28H,5-6,13-19H2,1H3
InChIKeyPTNACEUXQGONGM-UHFFFAOYSA-N
MW410.58 g/mol
LogP3.48
Rot. Bonds8

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

1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine (PubChem CID 74556431) has the molecular formula C25H35FN4 and a molecular weight of 410.58 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine
PubChem CID74556431
Molecular FormulaC25H35FN4
Molecular Weight410.58 g/mol
Exact Mass410.28
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine
SMILESCN(CC1CCCN(CCc2ccc(F)cc2)C1)CC1CNNC1c1ccccc1
InChIInChI=1S/C25H35FN4/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/h2-4,7-12,21,23,25,27-28H,5-6,13-19H2,1H3
InChIKeyPTNACEUXQGONGM-UHFFFAOYSA-N
XLogP3.48
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[(3-phenylpyrazolidin-4-yl)methyl]methanamine?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine (CID 74556431) is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine is CN(CC1CCCN(CCc2ccc(F)cc2)C1)CC1CNNC1c1ccccc1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine?
The InChIKey is PTNACEUXQGONGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4/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/h2-4,7-12,21,23,25,27-28H,5-6,13-19H2,1H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine?
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine has a molecular weight of 410.58 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(3-phenylpyrazolidin-4-yl)methyl]methanamine is sourced from PubChem (CID 74556431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).