N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine

C28H28F3N3OS — CID 123719021

IUPACN-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
SMILESFC(F)(F)Cc1cc2c(NC3CCN(Cc4ccccc4)CC3OCc3ccccc3)ccnc2s1
InChIInChI=1S/C28H28F3N3OS/c29-28(30,31)16-22-15-23-24(11-13-32-27(23)36-22)33-25-12-14-34(17-20-7-3-1-4-8-20)18-26(25)35-19-21-9-5-2-6-10-21/h1-11,13,15,25-26H,12,14,16-19H2,(H,32,33)
InChIKeyXPAXGNQGGIVWEK-UHFFFAOYSA-N
MW511.61 g/mol
LogP6.67
Rot. Bonds8

About N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine

N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine (PubChem CID 123719021) has the molecular formula C28H28F3N3OS and a molecular weight of 511.61 g/mol. Its IUPAC name is N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
PubChem CID123719021
Molecular FormulaC28H28F3N3OS
Molecular Weight511.61 g/mol
Exact Mass511.19
IUPAC NameN-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
SMILESFC(F)(F)Cc1cc2c(NC3CCN(Cc4ccccc4)CC3OCc3ccccc3)ccnc2s1
InChIInChI=1S/C28H28F3N3OS/c29-28(30,31)16-22-15-23-24(11-13-32-27(23)36-22)33-25-12-14-34(17-20-7-3-1-4-8-20)18-26(25)35-19-21-9-5-2-6-10-21/h1-11,13,15,25-26H,12,14,16-19H2,(H,32,33)
InChIKeyXPAXGNQGGIVWEK-UHFFFAOYSA-N
XLogP6.67
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
CID 90453221
[4-[(1-Benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol
CID 90453308
5-(methoxymethyl)-N-[1-[(2-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
CID 118591876
N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 121338657
7-N-[2-(4-fluorophenyl)-2-methoxyethyl]-7-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridine-6,7-diamine
CID 138630101
N-[(3S,4R)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 86296886
2-(4-Fluorophenyl)-6-methyl-4-thieno[3,2-b]pyridin-7-ylmorpholine
CID 133330432
5-(cyclopentylmethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
CID 160489194
5-(2-cyclopentylethoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
CID 160710049
5-(3-cyclopentylpropoxymethyl)-N-[1-[(2-methyl-1H-inden-5-yl)methyl]piperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
CID 160710050
5-(methoxymethyl)-N-piperidin-4-yl-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
CID 162594039
N-(1-benzylpiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
CID 162594051

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine (CID 123719021) is N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine is FC(F)(F)Cc1cc2c(NC3CCN(Cc4ccccc4)CC3OCc3ccccc3)ccnc2s1.
What is the InChIKey of N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is XPAXGNQGGIVWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3OS/c29-28(30,31)16-22-15-23-24(11-13-32-27(23)36-22)33-25-12-14-34(17-20-7-3-1-4-8-20)18-26(25)35-19-21-9-5-2-6-10-21/h1-11,13,15,25-26H,12,14,16-19H2,(H,32,33).
What are the key properties of N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine?
N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 511.61 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-phenylmethoxypiperidin-4-yl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 123719021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).