N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide

C25H28F3N3O3S — CID 10174541

IUPACN-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C(F)(F)F)ccc34)CC2)c1
InChIInChI=1S/C25H28F3N3O3S/c1-35(32,33)30-20-5-2-4-19(17-20)16-18-10-12-31(13-11-18)14-15-34-23-7-3-6-22-21(23)8-9-24(29-22)25(26,27)28/h2-9,17-18,30H,10-16H2,1H3
InChIKeyYLRSYTVPDXASMC-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.96
Rot. Bonds8

About N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide

N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide (PubChem CID 10174541) has the molecular formula C25H28F3N3O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide
PubChem CID10174541
Molecular FormulaC25H28F3N3O3S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC NameN-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C(F)(F)F)ccc34)CC2)c1
InChIInChI=1S/C25H28F3N3O3S/c1-35(32,33)30-20-5-2-4-19(17-20)16-18-10-12-31(13-11-18)14-15-34-23-7-3-6-22-21(23)8-9-24(29-22)25(26,27)28/h2-9,17-18,30H,10-16H2,1H3
InChIKeyYLRSYTVPDXASMC-UHFFFAOYSA-N
XLogP4.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide (CID 10174541) is N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C(F)(F)F)ccc34)CC2)c1.
What is the InChIKey of N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is YLRSYTVPDXASMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3S/c1-35(32,33)30-20-5-2-4-19(17-20)16-18-10-12-31(13-11-18)14-15-34-23-7-3-6-22-21(23)8-9-24(29-22)25(26,27)28/h2-9,17-18,30H,10-16H2,1H3.
What are the key properties of N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide?
N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 507.58 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[2-[2-(trifluoromethyl)quinolin-5-yl]oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10174541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).