1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine

C25H35FN2OS — CID 45244841

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine
SMILESCN(Cc1ccc(C2CCCCO2)s1)CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C25H35FN2OS/c1-27(19-23-9-10-25(30-23)24-4-2-3-17-29-24)18-21-12-15-28(16-13-21)14-11-20-5-7-22(26)8-6-20/h5-10,21,24H,2-4,11-19H2,1H3
InChIKeyXXVNSGNFQCXDDN-UHFFFAOYSA-N
MW430.63 g/mol
LogP5.52
Rot. Bonds8

About 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine

1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine (PubChem CID 45244841) has the molecular formula C25H35FN2OS and a molecular weight of 430.63 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine
PubChem CID45244841
Molecular FormulaC25H35FN2OS
Molecular Weight430.63 g/mol
Exact Mass430.25
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine
SMILESCN(Cc1ccc(C2CCCCO2)s1)CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C25H35FN2OS/c1-27(19-23-9-10-25(30-23)24-4-2-3-17-29-24)18-21-12-15-28(16-13-21)14-11-20-5-7-22(26)8-6-20/h5-10,21,24H,2-4,11-19H2,1H3
InChIKeyXXVNSGNFQCXDDN-UHFFFAOYSA-N
XLogP5.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine (CID 45244841) is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine is CN(Cc1ccc(C2CCCCO2)s1)CC1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine?
The InChIKey is XXVNSGNFQCXDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2OS/c1-27(19-23-9-10-25(30-23)24-4-2-3-17-29-24)18-21-12-15-28(16-13-21)14-11-20-5-7-22(26)8-6-20/h5-10,21,24H,2-4,11-19H2,1H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine?
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine has a molecular weight of 430.63 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-(oxan-2-yl)thiophen-2-yl]methyl]methanamine is sourced from PubChem (CID 45244841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).