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

C28H28F3N3OS — CID 90453221

IUPACN-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
SMILESFC(F)(F)Cc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3OCc3ccccc3)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)/t25-,26-/m0/s1
InChIKeyXPAXGNQGGIVWEK-UIOOFZCWSA-N
MW511.61 g/mol
LogP6.67
Rot. Bonds8

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

N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine (PubChem CID 90453221) has the molecular formula C28H28F3N3OS and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
PubChem CID90453221
Molecular FormulaC28H28F3N3OS
Molecular Weight511.61 g/mol
Exact Mass511.19
IUPAC NameN-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine
SMILESFC(F)(F)Cc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3OCc3ccccc3)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)/t25-,26-/m0/s1
InChIKeyXPAXGNQGGIVWEK-UIOOFZCWSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine (CID 90453221) is N-[(3S,4S)-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-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine is FC(F)(F)Cc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3OCc3ccccc3)ccnc2s1.
What is the InChIKey of N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is XPAXGNQGGIVWEK-UIOOFZCWSA-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)/t25-,26-/m0/s1.
What are the key properties of N-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine?
N-[(3S,4S)-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-[(3S,4S)-1-benzyl-3-phenylmethoxypiperidin-4-yl]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 90453221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).