N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine

C26H34F4N2O3S — CID 126646323

IUPACN-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine
SMILESCC(CN(CCCOC1CCCN(S(C)(=O)=O)C1)Cc1cccc(C(F)(F)F)c1F)c1ccccc1
InChIInChI=1S/C26H34F4N2O3S/c1-20(21-9-4-3-5-10-21)17-31(18-22-11-6-13-24(25(22)27)26(28,29)30)14-8-16-35-23-12-7-15-32(19-23)36(2,33)34/h3-6,9-11,13,20,23H,7-8,12,14-19H2,1-2H3
InChIKeyMUEYGHBVXQNFMQ-UHFFFAOYSA-N
MW530.63 g/mol
LogP5.28
Rot. Bonds11

About N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine

N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine (PubChem CID 126646323) has the molecular formula C26H34F4N2O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine
PubChem CID126646323
Molecular FormulaC26H34F4N2O3S
Molecular Weight530.63 g/mol
Exact Mass530.22
IUPAC NameN-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine
SMILESCC(CN(CCCOC1CCCN(S(C)(=O)=O)C1)Cc1cccc(C(F)(F)F)c1F)c1ccccc1
InChIInChI=1S/C26H34F4N2O3S/c1-20(21-9-4-3-5-10-21)17-31(18-22-11-6-13-24(25(22)27)26(28,29)30)14-8-16-35-23-12-7-15-32(19-23)36(2,33)34/h3-6,9-11,13,20,23H,7-8,12,14-19H2,1-2H3
InChIKeyMUEYGHBVXQNFMQ-UHFFFAOYSA-N
XLogP5.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.28
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-(2,2-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
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
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine
CID 126646134
(3R)-3-butoxy-1-methylsulfonylpiperidine
CID 134553424
2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol
CID 126646145
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine
CID 69252122
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane
CID 142814704
(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 126652750
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;propane
CID 142814648

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine?
The IUPAC name of N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine (CID 126646323) is N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine.
What is the SMILES notation for N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine?
The canonical SMILES for N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine is CC(CN(CCCOC1CCCN(S(C)(=O)=O)C1)Cc1cccc(C(F)(F)F)c1F)c1ccccc1.
What is the InChIKey of N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine?
The InChIKey is MUEYGHBVXQNFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F4N2O3S/c1-20(21-9-4-3-5-10-21)17-31(18-22-11-6-13-24(25(22)27)26(28,29)30)14-8-16-35-23-12-7-15-32(19-23)36(2,33)34/h3-6,9-11,13,20,23H,7-8,12,14-19H2,1-2H3.
What are the key properties of N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine?
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine has a molecular weight of 530.63 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine is sourced from PubChem (CID 126646323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).