[4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol

C22H24F3N3OS — CID 90453308

IUPAC[4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol
SMILESOCc1cnc2sc(CC(F)(F)F)cc2c1NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24F3N3OS/c23-22(24,25)11-18-10-19-20(16(14-29)12-26-21(19)30-18)27-17-6-8-28(9-7-17)13-15-4-2-1-3-5-15/h1-5,10,12,17,29H,6-9,11,13-14H2,(H,26,27)
InChIKeySMQRVAUZPOCITL-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.97
Rot. Bonds6

About [4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol

[4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol (PubChem CID 90453308) has the molecular formula C22H24F3N3OS and a molecular weight of 435.52 g/mol. Its IUPAC name is [4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol.

Molecular Properties

Compound Name[4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol
PubChem CID90453308
Molecular FormulaC22H24F3N3OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name[4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol
SMILESOCc1cnc2sc(CC(F)(F)F)cc2c1NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24F3N3OS/c23-22(24,25)11-18-10-19-20(16(14-29)12-26-21(19)30-18)27-17-6-8-28(9-7-17)13-15-4-2-1-3-5-15/h1-5,10,12,17,29H,6-9,11,13-14H2,(H,26,27)
InChIKeySMQRVAUZPOCITL-UHFFFAOYSA-N
XLogP4.97
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol?
The IUPAC name of [4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol (CID 90453308) is [4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol.
What is the SMILES notation for [4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol?
The canonical SMILES for [4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol is OCc1cnc2sc(CC(F)(F)F)cc2c1NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol?
The InChIKey is SMQRVAUZPOCITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3OS/c23-22(24,25)11-18-10-19-20(16(14-29)12-26-21(19)30-18)27-17-6-8-28(9-7-17)13-15-4-2-1-3-5-15/h1-5,10,12,17,29H,6-9,11,13-14H2,(H,26,27).
What are the key properties of [4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol?
[4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol has a molecular weight of 435.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-benzylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-5-yl]methanol is sourced from PubChem (CID 90453308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).