N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

C24H31F3N2O3S — CID 126646616

IUPACN-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCS(=O)(=O)N1CCCC(OCCCN(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H31F3N2O3S/c1-33(30,31)29-14-6-12-23(19-29)32-15-7-13-28(17-20-8-3-2-4-9-20)18-21-10-5-11-22(16-21)24(25,26)27/h2-5,8-11,16,23H,6-7,12-15,17-19H2,1H3
InChIKeyKQNVTAXTUWLTNA-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.54
Rot. Bonds10

About N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 126646616) has the molecular formula C24H31F3N2O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID126646616
Molecular FormulaC24H31F3N2O3S
Molecular Weight484.58 g/mol
Exact Mass484.20
IUPAC NameN-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCS(=O)(=O)N1CCCC(OCCCN(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H31F3N2O3S/c1-33(30,31)29-14-6-12-23(19-29)32-15-7-13-28(17-20-8-3-2-4-9-20)18-21-10-5-11-22(16-21)24(25,26)27/h2-5,8-11,16,23H,6-7,12-15,17-19H2,1H3
InChIKeyKQNVTAXTUWLTNA-UHFFFAOYSA-N
XLogP4.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine
CID 126646323
N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 118231690
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine
CID 118224535
(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine
CID 118224562
(3R)-3-butoxy-1-methylsulfonylpiperidine
CID 134553424
2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine
CID 126646513
methyl 4-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylbenzoate
CID 137441198
2-methylsulfonyl-4-[3-[2-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoic acid
CID 126646161
N-octyl-N-[[3-(trifluoromethyl)phenyl]methyl]octan-1-amine
CID 6426222
1-[4-[3-[(2-methyl-2-phenylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646004
3-(1-methylsulfonylpiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 131953371
2-methoxy-1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223657

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 126646616) is N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is CS(=O)(=O)N1CCCC(OCCCN(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is KQNVTAXTUWLTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O3S/c1-33(30,31)29-14-6-12-23(19-29)32-15-7-13-28(17-20-8-3-2-4-9-20)18-21-10-5-11-22(16-21)24(25,26)27/h2-5,8-11,16,23H,6-7,12-15,17-19H2,1H3.
What are the key properties of N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 484.58 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 126646616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).