5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide

C22H27F4NO4S — CID 90016480

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide
SMILESCC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H27F4NO4S/c1-21(8-6-14(7-9-21)22(24,25)26)12-31-19-11-18(23)17(10-16(19)13-2-3-13)20(28)27-32(29,30)15-4-5-15/h10-11,13-15H,2-9,12H2,1H3,(H,27,28)
InChIKeyADGPBRVGPHOIIO-UHFFFAOYSA-N
MW477.52 g/mol
LogP5.06
Rot. Bonds7

About 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide

5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide (PubChem CID 90016480) has the molecular formula C22H27F4NO4S and a molecular weight of 477.52 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide
PubChem CID90016480
Molecular FormulaC22H27F4NO4S
Molecular Weight477.52 g/mol
Exact Mass477.16
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide
SMILESCC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H27F4NO4S/c1-21(8-6-14(7-9-21)22(24,25)26)12-31-19-11-18(23)17(10-16(19)13-2-3-13)20(28)27-32(29,30)15-4-5-15/h10-11,13-15H,2-9,12H2,1H3,(H,27,28)
InChIKeyADGPBRVGPHOIIO-UHFFFAOYSA-N
XLogP5.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide (CID 90016480) is 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide is CC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC(C(F)(F)F)CC1.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide?
The InChIKey is ADGPBRVGPHOIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4NO4S/c1-21(8-6-14(7-9-21)22(24,25)26)12-31-19-11-18(23)17(10-16(19)13-2-3-13)20(28)27-32(29,30)15-4-5-15/h10-11,13-15H,2-9,12H2,1H3,(H,27,28).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide has a molecular weight of 477.52 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-methyl-4-(trifluoromethyl)cyclohexyl]methoxy]benzamide is sourced from PubChem (CID 90016480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).