1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine

C26H31FN4O — CID 25449400

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine
SMILESCN(Cc1ccc(Oc2ncccn2)cc1)CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C26H31FN4O/c1-30(19-22-5-9-25(10-6-22)32-26-28-14-2-15-29-26)20-23-12-17-31(18-13-23)16-11-21-3-7-24(27)8-4-21/h2-10,14-15,23H,11-13,16-20H2,1H3
InChIKeyDCTXUKMKFMUOLV-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.79
Rot. Bonds9

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

1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine (PubChem CID 25449400) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine
PubChem CID25449400
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine
SMILESCN(Cc1ccc(Oc2ncccn2)cc1)CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C26H31FN4O/c1-30(19-22-5-9-25(10-6-22)32-26-28-14-2-15-29-26)20-23-12-17-31(18-13-23)16-11-21-3-7-24(27)8-4-21/h2-10,14-15,23H,11-13,16-20H2,1H3
InChIKeyDCTXUKMKFMUOLV-UHFFFAOYSA-N
XLogP4.79
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine (CID 25449400) is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine is CN(Cc1ccc(Oc2ncccn2)cc1)CC1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine?
The InChIKey is DCTXUKMKFMUOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-30(19-22-5-9-25(10-6-22)32-26-28-14-2-15-29-26)20-23-12-17-31(18-13-23)16-11-21-3-7-24(27)8-4-21/h2-10,14-15,23H,11-13,16-20H2,1H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine?
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine has a molecular weight of 434.56 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine is sourced from PubChem (CID 25449400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).