1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide

C21H15F6N3O4S — CID 87998502

IUPAC1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc2c(OCC3(c4cccc(C(F)(F)F)c4)N=CNO3)cccc2c1)C(F)(F)F
InChIInChI=1S/C21H15F6N3O4S/c22-20(23,24)15-5-2-4-14(10-15)19(28-12-29-34-19)11-33-18-6-1-3-13-9-16(7-8-17(13)18)30-35(31,32)21(25,26)27/h1-10,12,30H,11H2,(H,28,29)
InChIKeyZOGBIMUXWOLZCE-UHFFFAOYSA-N
MW519.42 g/mol
LogP4.91
Rot. Bonds6

About 1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide

1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide (PubChem CID 87998502) has the molecular formula C21H15F6N3O4S and a molecular weight of 519.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide
PubChem CID87998502
Molecular FormulaC21H15F6N3O4S
Molecular Weight519.42 g/mol
Exact Mass519.07
IUPAC Name1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc2c(OCC3(c4cccc(C(F)(F)F)c4)N=CNO3)cccc2c1)C(F)(F)F
InChIInChI=1S/C21H15F6N3O4S/c22-20(23,24)15-5-2-4-14(10-15)19(28-12-29-34-19)11-33-18-6-1-3-13-9-16(7-8-17(13)18)30-35(31,32)21(25,26)27/h1-10,12,30H,11H2,(H,28,29)
InChIKeyZOGBIMUXWOLZCE-UHFFFAOYSA-N
XLogP4.91
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methoxy]naphthalen-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 10006164
1,1,1-trifluoro-N-[5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]naphthalen-2-yl]methanesulfonamide
CID 10051418
N-[3-(trifluoromethyl)phenyl]naphthalene-1-sulfonamide
CID 3814100
N-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]propanamide
CID 163899201
ethane;2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 145295682
2-naphthalen-2-yloxy-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide
CID 60571880
N-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-2-yl]prop-2-enamide
CID 166924895
2-(4-fluorophenyl)-N-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]acetamide
CID 113034872
N-[3-[[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 14479967
naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780
N-(3-phenyloxetan-3-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214182
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 16522746

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide (CID 87998502) is 1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide is O=S(=O)(Nc1ccc2c(OCC3(c4cccc(C(F)(F)F)c4)N=CNO3)cccc2c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide?
The InChIKey is ZOGBIMUXWOLZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O4S/c22-20(23,24)15-5-2-4-14(10-15)19(28-12-29-34-19)11-33-18-6-1-3-13-9-16(7-8-17(13)18)30-35(31,32)21(25,26)27/h1-10,12,30H,11H2,(H,28,29).
What are the key properties of 1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide has a molecular weight of 519.42 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[5-[[5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazol-5-yl]methoxy]naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 87998502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).