3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine

C22H23F3N4O2S — CID 46286813

IUPAC3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCC(n2c(C(F)(F)F)nc3cccnc32)CC1
InChIInChI=1S/C22H23F3N4O2S/c23-22(24,25)21-27-19-6-3-11-26-20(19)29(21)17-9-12-28(13-10-17)32(30,31)18-8-7-15-4-1-2-5-16(15)14-18/h3,6-8,11,14,17H,1-2,4-5,9-10,12-13H2
InChIKeyDBRLNKDPOJNOID-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.35
Rot. Bonds3

About 3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine

3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 46286813) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID46286813
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC Name3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCC(n2c(C(F)(F)F)nc3cccnc32)CC1
InChIInChI=1S/C22H23F3N4O2S/c23-22(24,25)21-27-19-6-3-11-26-20(19)29(21)17-9-12-28(13-10-17)32(30,31)18-8-7-15-4-1-2-5-16(15)14-18/h3,6-8,11,14,17H,1-2,4-5,9-10,12-13H2
InChIKeyDBRLNKDPOJNOID-UHFFFAOYSA-N
XLogP4.35
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 46286813) is 3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine is O=S(=O)(c1ccc2c(c1)CCCC2)N1CCC(n2c(C(F)(F)F)nc3cccnc32)CC1.
What is the InChIKey of 3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is DBRLNKDPOJNOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c23-22(24,25)21-27-19-6-3-11-26-20(19)29(21)17-9-12-28(13-10-17)32(30,31)18-8-7-15-4-1-2-5-16(15)14-18/h3,6-8,11,14,17H,1-2,4-5,9-10,12-13H2.
What are the key properties of 3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine?
3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 464.51 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 46286813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).