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

C22H20F7NO3S — CID 51042248

IUPAC4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F7NO3S/c1-20(34(32,33)16-4-2-3-14(12-16)21(24,25)26)9-7-15(8-10-20)30-19(31)13-5-6-18(23)17(11-13)22(27,28)29/h2-6,11-12,15H,7-10H2,1H3,(H,30,31)
InChIKeyWWCSSTQGVOXBRQ-UHFFFAOYSA-N
MW511.46 g/mol
LogP5.77
Rot. Bonds4

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

4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide (PubChem CID 51042248) has the molecular formula C22H20F7NO3S and a molecular weight of 511.46 g/mol. Its IUPAC name is 4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide
PubChem CID51042248
Molecular FormulaC22H20F7NO3S
Molecular Weight511.46 g/mol
Exact Mass511.11
IUPAC Name4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F7NO3S/c1-20(34(32,33)16-4-2-3-14(12-16)21(24,25)26)9-7-15(8-10-20)30-19(31)13-5-6-18(23)17(11-13)22(27,28)29/h2-6,11-12,15H,7-10H2,1H3,(H,30,31)
InChIKeyWWCSSTQGVOXBRQ-UHFFFAOYSA-N
XLogP5.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide (CID 51042248) is 4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WWCSSTQGVOXBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F7NO3S/c1-20(34(32,33)16-4-2-3-14(12-16)21(24,25)26)9-7-15(8-10-20)30-19(31)13-5-6-18(23)17(11-13)22(27,28)29/h2-6,11-12,15H,7-10H2,1H3,(H,30,31).
What are the key properties of 4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide?
4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide has a molecular weight of 511.46 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 51042248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).