5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide

C22H22F3NO5S — CID 100780047

IUPAC5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)Nc2ccc(OC(F)(F)F)cc2)COC(c2ccc(OC3CSC3)cc2)OC1
InChIInChI=1S/C22H22F3NO5S/c1-21(20(27)26-15-4-8-17(9-5-15)31-22(23,24)25)12-28-19(29-13-21)14-2-6-16(7-3-14)30-18-10-32-11-18/h2-9,18-19H,10-13H2,1H3,(H,26,27)
InChIKeyWOLRFFYOBJLOCP-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.77
Rot. Bonds6

About 5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide

5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide (PubChem CID 100780047) has the molecular formula C22H22F3NO5S and a molecular weight of 469.48 g/mol. Its IUPAC name is 5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide
PubChem CID100780047
Molecular FormulaC22H22F3NO5S
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC Name5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)Nc2ccc(OC(F)(F)F)cc2)COC(c2ccc(OC3CSC3)cc2)OC1
InChIInChI=1S/C22H22F3NO5S/c1-21(20(27)26-15-4-8-17(9-5-15)31-22(23,24)25)12-28-19(29-13-21)14-2-6-16(7-3-14)30-18-10-32-11-18/h2-9,18-19H,10-13H2,1H3,(H,26,27)
InChIKeyWOLRFFYOBJLOCP-UHFFFAOYSA-N
XLogP4.77
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-methyl-N-[4-(thietan-3-yloxy)phenyl]-6,10-dioxaspiro[4.5]decane-8-carboxamide
CID 100779251
N-(4-methoxyphenyl)-5-methyl-2-phenyl-1,3-dioxane-5-carboxamide
CID 100778993
2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-1,3-dioxane-5-carboxamide
CID 100779634
6-methyl-1,1-dioxo-2-phenyl-N-[4-(thietan-3-yloxy)phenyl]thiazinane-6-carboxamide
CID 133230237
4,7,7-trimethyl-2,3-dioxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 5296584
2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide
CID 100784165
1-cyano-3-methyl-N-[4-(trifluoromethoxy)phenyl]cyclobutane-1-carboxamide
CID 80500942
4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2975634
4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide
CID 100781359
1-[1-(pyrrolidine-1-carbonyl)cyclopropyl]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide
CID 100780604
1-(2-chlorophenyl)sulfonyl-4-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 51001653
1-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide
CID 100781332

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide?
The IUPAC name of 5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide (CID 100780047) is 5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide.
What is the SMILES notation for 5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide?
The canonical SMILES for 5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide is CC1(C(=O)Nc2ccc(OC(F)(F)F)cc2)COC(c2ccc(OC3CSC3)cc2)OC1.
What is the InChIKey of 5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide?
The InChIKey is WOLRFFYOBJLOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5S/c1-21(20(27)26-15-4-8-17(9-5-15)31-22(23,24)25)12-28-19(29-13-21)14-2-6-16(7-3-14)30-18-10-32-11-18/h2-9,18-19H,10-13H2,1H3,(H,26,27).
What are the key properties of 5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide?
5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide has a molecular weight of 469.48 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(thietan-3-yloxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 100780047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).