1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine

C27H35FN4O — CID 42361642

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine
SMILESCOc1ccc(CN(C)CC2CCN(CCc3ccc(F)cc3)CC2)cc1Cn1cccn1
InChIInChI=1S/C27H35FN4O/c1-30(20-24-6-9-27(33-2)25(18-24)21-32-14-3-13-29-32)19-23-11-16-31(17-12-23)15-10-22-4-7-26(28)8-5-22/h3-9,13-14,18,23H,10-12,15-17,19-21H2,1-2H3
InChIKeyDSOGQCRYBVXYJV-UHFFFAOYSA-N
MW450.60 g/mol
LogP4.47
Rot. Bonds10

About 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine

1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine (PubChem CID 42361642) has the molecular formula C27H35FN4O and a molecular weight of 450.60 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine
PubChem CID42361642
Molecular FormulaC27H35FN4O
Molecular Weight450.60 g/mol
Exact Mass450.28
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine
SMILESCOc1ccc(CN(C)CC2CCN(CCc3ccc(F)cc3)CC2)cc1Cn1cccn1
InChIInChI=1S/C27H35FN4O/c1-30(20-24-6-9-27(33-2)25(18-24)21-32-14-3-13-29-32)19-23-11-16-31(17-12-23)15-10-22-4-7-26(28)8-5-22/h3-9,13-14,18,23H,10-12,15-17,19-21H2,1-2H3
InChIKeyDSOGQCRYBVXYJV-UHFFFAOYSA-N
XLogP4.47
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.47
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-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine (CID 42361642) is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine is COc1ccc(CN(C)CC2CCN(CCc3ccc(F)cc3)CC2)cc1Cn1cccn1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine?
The InChIKey is DSOGQCRYBVXYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O/c1-30(20-24-6-9-27(33-2)25(18-24)21-32-14-3-13-29-32)19-23-11-16-31(17-12-23)15-10-22-4-7-26(28)8-5-22/h3-9,13-14,18,23H,10-12,15-17,19-21H2,1-2H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine?
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine has a molecular weight of 450.60 g/mol, XLogP of 4.47, 10 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-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-N-methylmethanamine is sourced from PubChem (CID 42361642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).