N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine

C24H32F3N3OS — CID 175245385

IUPACN-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine
SMILESCOc1ccccc1Sc1ccccc1CN(C)CCCCN1CCN(C(F)(F)F)CC1
InChIInChI=1S/C24H32F3N3OS/c1-28(13-7-8-14-29-15-17-30(18-16-29)24(25,26)27)19-20-9-3-5-11-22(20)32-23-12-6-4-10-21(23)31-2/h3-6,9-12H,7-8,13-19H2,1-2H3
InChIKeyNLQIMANWYDMIKX-UHFFFAOYSA-N
MW467.60 g/mol
LogP5.20
Rot. Bonds10

About N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine

N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine (PubChem CID 175245385) has the molecular formula C24H32F3N3OS and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine
PubChem CID175245385
Molecular FormulaC24H32F3N3OS
Molecular Weight467.60 g/mol
Exact Mass467.22
IUPAC NameN-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine
SMILESCOc1ccccc1Sc1ccccc1CN(C)CCCCN1CCN(C(F)(F)F)CC1
InChIInChI=1S/C24H32F3N3OS/c1-28(13-7-8-14-29-15-17-30(18-16-29)24(25,26)27)19-20-9-3-5-11-22(20)32-23-12-6-4-10-21(23)31-2/h3-6,9-12H,7-8,13-19H2,1-2H3
InChIKeyNLQIMANWYDMIKX-UHFFFAOYSA-N
XLogP5.20
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide
CID 141090916
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylacetamide
CID 141090907
N-[(2-methoxyphenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 54983695
1-(chloromethyl)-2-(2-methoxyphenyl)sulfanylbenzene
CID 141087077
3-chloro-N-[(2-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 55136357
6-[(2-methoxyphenyl)methyl-methylamino]hexan-3-ol
CID 106802333
4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 113453649
1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine
CID 141087065
1-methyl-4-[3-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 170863077
N-ethyl-N'-[(2-methoxyphenyl)methyl]-N'-methylpentane-1,5-diamine
CID 62435578
1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 596799
N'-[(2-methoxyphenyl)methyl]-N'-methyl-N-propan-2-ylpropane-1,3-diamine
CID 55070560

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine (CID 175245385) is N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine is COc1ccccc1Sc1ccccc1CN(C)CCCCN1CCN(C(F)(F)F)CC1.
What is the InChIKey of N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine?
The InChIKey is NLQIMANWYDMIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3OS/c1-28(13-7-8-14-29-15-17-30(18-16-29)24(25,26)27)19-20-9-3-5-11-22(20)32-23-12-6-4-10-21(23)31-2/h3-6,9-12H,7-8,13-19H2,1-2H3.
What are the key properties of N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine?
N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine has a molecular weight of 467.60 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 175245385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).