N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine

C32H39F3N2O3S — CID 118231690

IUPACN-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCc1c(CN(CCCOC2CCCN(S(C)(=O)=O)C2)CC(c2ccccc2)c2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C32H39F3N2O3S/c1-25-28(16-9-18-31(25)32(33,34)35)22-36(19-11-21-40-29-17-10-20-37(23-29)41(2,38)39)24-30(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-9,12-16,18,29-30H,10-11,17,19-24H2,1-2H3
InChIKeyNNRVRTFKLAAREM-UHFFFAOYSA-N
MW588.74 g/mol
LogP6.48
Rot. Bonds12

About N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine

N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 118231690) has the molecular formula C32H39F3N2O3S and a molecular weight of 588.74 g/mol. Its IUPAC name is N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID118231690
Molecular FormulaC32H39F3N2O3S
Molecular Weight588.74 g/mol
Exact Mass588.26
IUPAC NameN-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCc1c(CN(CCCOC2CCCN(S(C)(=O)=O)C2)CC(c2ccccc2)c2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C32H39F3N2O3S/c1-25-28(16-9-18-31(25)32(33,34)35)22-36(19-11-21-40-29-17-10-20-37(23-29)41(2,38)39)24-30(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-9,12-16,18,29-30H,10-11,17,19-24H2,1-2H3
InChIKeyNNRVRTFKLAAREM-UHFFFAOYSA-N
XLogP6.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 56.48
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-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
N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 126646616
2-(4-fluorophenyl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-N-[3-(1-methylsulfonylazetidin-3-yl)oxypropyl]propan-1-amine
CID 126646513
[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]methanetriol
CID 144886263
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-4-methylbenzoic acid
CID 10289895
N-(2,2-diphenylethyl)-3-(3-fluoro-4-methyl-5-methylsulfinylphenoxy)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 144886255
(3R)-3-butoxy-1-methylsulfonylpiperidine
CID 134553424
(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 126652750
1-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]-2,2,2-trifluoroethanone
CID 118224557
2-[4-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidin-1-yl]acetic acid
CID 10129407

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 118231690) is N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine is Cc1c(CN(CCCOC2CCCN(S(C)(=O)=O)C2)CC(c2ccccc2)c2ccccc2)cccc1C(F)(F)F.
What is the InChIKey of N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is NNRVRTFKLAAREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N2O3S/c1-25-28(16-9-18-31(25)32(33,34)35)22-36(19-11-21-40-29-17-10-20-37(23-29)41(2,38)39)24-30(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-9,12-16,18,29-30H,10-11,17,19-24H2,1-2H3.
What are the key properties of N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 588.74 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 118231690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).