4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide

C20H18F7NO3S — CID 88932795

IUPAC4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(CCNC(=O)c1ccc(F)c(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F7NO3S/c1-18(2,32(30,31)14-5-3-4-13(11-14)19(22,23)24)8-9-28-17(29)12-6-7-16(21)15(10-12)20(25,26)27/h3-7,10-11H,8-9H2,1-2H3,(H,28,29)
InChIKeyVINDIKBRFQNKQD-UHFFFAOYSA-N
MW485.42 g/mol
LogP5.24
Rot. Bonds6

About 4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide

4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide (PubChem CID 88932795) has the molecular formula C20H18F7NO3S and a molecular weight of 485.42 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide
PubChem CID88932795
Molecular FormulaC20H18F7NO3S
Molecular Weight485.42 g/mol
Exact Mass485.09
IUPAC Name4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(CCNC(=O)c1ccc(F)c(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F7NO3S/c1-18(2,32(30,31)14-5-3-4-13(11-14)19(22,23)24)8-9-28-17(29)12-6-7-16(21)15(10-12)20(25,26)27/h3-7,10-11H,8-9H2,1-2H3,(H,28,29)
InChIKeyVINDIKBRFQNKQD-UHFFFAOYSA-N
XLogP5.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 88932700
N-(3-hydroxy-3-methylbutyl)-3-(trifluoromethyl)benzamide
CID 91445268
1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide
CID 90101230
4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide
CID 51042248
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 88932695
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 78993906
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide
CID 90100115
N-(2-sulfamoylethyl)-3-(trifluoromethyl)benzamide
CID 61068183
N-(2-aminoethyl)-3-(trifluoromethyl)benzamide;propan-1-amine
CID 142510750
2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide
CID 90100360
4-fluoro-N-(4-hydroxypentyl)-3-(trifluoromethyl)benzamide
CID 107300108

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide (CID 88932795) is 4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide is CC(C)(CCNC(=O)c1ccc(F)c(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VINDIKBRFQNKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F7NO3S/c1-18(2,32(30,31)14-5-3-4-13(11-14)19(22,23)24)8-9-28-17(29)12-6-7-16(21)15(10-12)20(25,26)27/h3-7,10-11H,8-9H2,1-2H3,(H,28,29).
What are the key properties of 4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide?
4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide has a molecular weight of 485.42 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 88932795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).