N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide

C20H28F4N2OS — CID 143452795

IUPACN-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCCSN1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2F)(CC(C)C)CC1
InChIInChI=1S/C20H28F4N2OS/c1-4-28-26-9-7-19(8-10-26,12-14(2)3)13-25-18(27)16-6-5-15(11-17(16)21)20(22,23)24/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,25,27)
InChIKeyFBOZVYLTVSGLAS-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.37
Rot. Bonds7

About N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 143452795) has the molecular formula C20H28F4N2OS and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
PubChem CID143452795
Molecular FormulaC20H28F4N2OS
Molecular Weight420.52 g/mol
Exact Mass420.19
IUPAC NameN-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCCSN1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2F)(CC(C)C)CC1
InChIInChI=1S/C20H28F4N2OS/c1-4-28-26-9-7-19(8-10-26,12-14(2)3)13-25-18(27)16-6-5-15(11-17(16)21)20(22,23)24/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,25,27)
InChIKeyFBOZVYLTVSGLAS-UHFFFAOYSA-N
XLogP5.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide
CID 143452821
2,4-dichloro-N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]benzamide
CID 16678874
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 115456406
2-bromo-N-[(1-ethylcyclopropyl)methyl]-5-(trifluoromethyl)benzamide
CID 103816659
2-chloro-N-ethyl-4-(trifluoromethyl)benzamide;ethane;1-ethylsulfonyl-4-methyl-4-(2-methylpropyl)piperidine
CID 143452840
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 123240524
4-chloro-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115362566
4-bromo-N-[(1-ethylcyclobutyl)methyl]-2-fluorobenzamide
CID 103741352
N-[[1-(bromomethyl)cyclopentyl]methyl]-4-chloro-2-fluorobenzamide
CID 113294802
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-fluoro-4-methylbenzamide
CID 115456835
2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide
CID 115455978
2-amino-5-hydroxy-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzamide
CID 107075669

Frequently Asked Questions

What is the IUPAC name of N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 143452795) is N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide is CCSN1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2F)(CC(C)C)CC1.
What is the InChIKey of N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is FBOZVYLTVSGLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4N2OS/c1-4-28-26-9-7-19(8-10-26,12-14(2)3)13-25-18(27)16-6-5-15(11-17(16)21)20(22,23)24/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,25,27).
What are the key properties of N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide?
N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 420.52 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 143452795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).