2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide

C21H20F5NO3S — CID 10115552

IUPAC2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide
SMILESNC(=O)CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H20F5NO3S/c22-15-3-6-18(23)17(12-15)20(9-7-13(8-10-20)11-19(27)28)31(29,30)16-4-1-14(2-5-16)21(24,25)26/h1-6,12-13H,7-11H2,(H2,27,28)
InChIKeyVVHPIOVREWCHBZ-UHFFFAOYSA-N
MW461.45 g/mol
LogP4.72
Rot. Bonds5

About 2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide

2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide (PubChem CID 10115552) has the molecular formula C21H20F5NO3S and a molecular weight of 461.45 g/mol. Its IUPAC name is 2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide
PubChem CID10115552
Molecular FormulaC21H20F5NO3S
Molecular Weight461.45 g/mol
Exact Mass461.11
IUPAC Name2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide
SMILESNC(=O)CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H20F5NO3S/c22-15-3-6-18(23)17(12-15)20(9-7-13(8-10-20)11-19(27)28)31(29,30)16-4-1-14(2-5-16)21(24,25)26/h1-6,12-13H,7-11H2,(H2,27,28)
InChIKeyVVHPIOVREWCHBZ-UHFFFAOYSA-N
XLogP4.72
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide?
The IUPAC name of 2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide (CID 10115552) is 2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide is NC(=O)CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide?
The InChIKey is VVHPIOVREWCHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5NO3S/c22-15-3-6-18(23)17(12-15)20(9-7-13(8-10-20)11-19(27)28)31(29,30)16-4-1-14(2-5-16)21(24,25)26/h1-6,12-13H,7-11H2,(H2,27,28).
What are the key properties of 2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide?
2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide has a molecular weight of 461.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]acetamide is sourced from PubChem (CID 10115552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).