N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide

C17H12F5N3O2S — CID 145238702

IUPACN-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide
SMILESCS(=O)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1ccc(F)cc1
InChIInChI=1S/C17H12F5N3O2S/c1-28(26)25(13-6-4-12(18)5-7-13)9-11-3-2-10(8-14(11)19)15-23-24-16(27-15)17(20,21)22/h2-8H,9H2,1H3
InChIKeyNNVDQHYQDWKGGP-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.33
Rot. Bonds5

About N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide

N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide (PubChem CID 145238702) has the molecular formula C17H12F5N3O2S and a molecular weight of 417.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide
PubChem CID145238702
Molecular FormulaC17H12F5N3O2S
Molecular Weight417.36 g/mol
Exact Mass417.06
IUPAC NameN-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide
SMILESCS(=O)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1ccc(F)cc1
InChIInChI=1S/C17H12F5N3O2S/c1-28(26)25(13-6-4-12(18)5-7-13)9-11-3-2-10(8-14(11)19)15-23-24-16(27-15)17(20,21)22/h2-8H,9H2,1H3
InChIKeyNNVDQHYQDWKGGP-UHFFFAOYSA-N
XLogP4.33
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol
CID 146660268
2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 178189718
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpyridine-4-carboxamide
CID 126544397
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,3-dihydro-1,3-benzoxazol-6-yl)methanesulfinamide
CID 145238948
4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 140894608
1-ethyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylazetidine-3-carboxamide
CID 126544289
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide
CID 153258944
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(3-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894051
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
CID 170591379
N-(4-fluorophenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]morpholine-4-sulfonamide
CID 126508498
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-3-sulfinamide
CID 145239040
4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
CID 146309662

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide?
The IUPAC name of N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide (CID 145238702) is N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide is CS(=O)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide?
The InChIKey is NNVDQHYQDWKGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O2S/c1-28(26)25(13-6-4-12(18)5-7-13)9-11-3-2-10(8-14(11)19)15-23-24-16(27-15)17(20,21)22/h2-8H,9H2,1H3.
What are the key properties of N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide?
N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide has a molecular weight of 417.36 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]methanesulfinamide is sourced from PubChem (CID 145238702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).