N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide

C17H20F4N2OS — CID 170190452

IUPACN-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide
SMILESCSNc1ccc(C(F)(F)F)cc1C(=O)NC12CCC(F)(CC1)CC2
InChIInChI=1S/C17H20F4N2OS/c1-25-23-13-3-2-11(17(19,20)21)10-12(13)14(24)22-16-7-4-15(18,5-8-16)6-9-16/h2-3,10,23H,4-9H2,1H3,(H,22,24)
InChIKeyVYOOARWMLNZUFC-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.94
Rot. Bonds4

About N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide

N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide (PubChem CID 170190452) has the molecular formula C17H20F4N2OS and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide
PubChem CID170190452
Molecular FormulaC17H20F4N2OS
Molecular Weight376.42 g/mol
Exact Mass376.12
IUPAC NameN-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide
SMILESCSNc1ccc(C(F)(F)F)cc1C(=O)NC12CCC(F)(CC1)CC2
InChIInChI=1S/C17H20F4N2OS/c1-25-23-13-3-2-11(17(19,20)21)10-12(13)14(24)22-16-7-4-15(18,5-8-16)6-9-16/h2-3,10,23H,4-9H2,1H3,(H,22,24)
InChIKeyVYOOARWMLNZUFC-UHFFFAOYSA-N
XLogP4.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.94
H-Bond Donors ≤ 52
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-(benzylsulfonylamino)-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-5-(trifluoromethyl)benzamide
CID 150709311
2-hydrazinyl-N-(1-methylcyclopropyl)-5-(trifluoromethyl)benzamide
CID 113486012
N-(4-cyano-1-bicyclo[2.2.1]heptanyl)-2-(methanesulfonamido)-5-(trifluoromethyl)benzamide
CID 150330074
2-[(1-oxo-1,4-thiazinan-4-yl)sulfanylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 170190801
N-(4-cyano-1-bicyclo[2.2.2]octanyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)benzamide
CID 146747386
N-(1-ethylcyclobutyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 115697230
N-(1-bicyclo[1.1.1]pentanyl)-2-[(1-methylcyclopropyl)sulfonylamino]-4-(trifluoromethyl)benzamide
CID 153282084
2-(methylamino)-5-(trifluoromethyl)benzamide
CID 71246779
methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate
CID 166085936
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
1-[2-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-N-sulfinato-4-(trifluoromethyl)anilino]-3-methoxy-3-methylazetidine
CID 175091670
2-[(2,2-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzoic acid
CID 79870871

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide (CID 170190452) is N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide is CSNc1ccc(C(F)(F)F)cc1C(=O)NC12CCC(F)(CC1)CC2.
What is the InChIKey of N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is VYOOARWMLNZUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N2OS/c1-25-23-13-3-2-11(17(19,20)21)10-12(13)14(24)22-16-7-4-15(18,5-8-16)6-9-16/h2-3,10,23H,4-9H2,1H3,(H,22,24).
What are the key properties of N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide?
N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 376.42 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-(methylsulfanylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170190452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).