N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide

C20H15F6N5O2S — CID 139520707

IUPACN-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide
SMILESN/C(=N\c1ccc(F)c(C(F)F)c1)c1nonc1SCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F6N5O2S/c21-14-6-5-12(9-13(14)16(22)23)29-17(27)15-19(31-33-30-15)34-8-7-28-18(32)10-1-3-11(4-2-10)20(24,25)26/h1-6,9,16H,7-8H2,(H2,27,29)(H,28,32)
InChIKeyMRLGZUWSEOIQGH-UHFFFAOYSA-N
MW503.43 g/mol
LogP4.72
Rot. Bonds8

About N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 139520707) has the molecular formula C20H15F6N5O2S and a molecular weight of 503.43 g/mol. Its IUPAC name is N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID139520707
Molecular FormulaC20H15F6N5O2S
Molecular Weight503.43 g/mol
Exact Mass503.09
IUPAC NameN-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide
SMILESN/C(=N\c1ccc(F)c(C(F)F)c1)c1nonc1SCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F6N5O2S/c21-14-6-5-12(9-13(14)16(22)23)29-17(27)15-19(31-33-30-15)34-8-7-28-18(32)10-1-3-11(4-2-10)20(24,25)26/h1-6,9,16H,7-8H2,(H2,27,29)(H,28,32)
InChIKeyMRLGZUWSEOIQGH-UHFFFAOYSA-N
XLogP4.72
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-fluoroazetidine-3-carboxamide
CID 139521241
N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-methylazetidine-2-carboxamide
CID 139520666
N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 139521212
N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341885
N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide
CID 139520949
2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
CID 137223204
2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 139520948
N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 160519919
4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
CID 142280291
N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341909
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide
CID 70642311
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 66615456

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide (CID 139520707) is N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide is N/C(=N\c1ccc(F)c(C(F)F)c1)c1nonc1SCCNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is MRLGZUWSEOIQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N5O2S/c21-14-6-5-12(9-13(14)16(22)23)29-17(27)15-19(31-33-30-15)34-8-7-28-18(32)10-1-3-11(4-2-10)20(24,25)26/h1-6,9,16H,7-8H2,(H2,27,29)(H,28,32).
What are the key properties of N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 503.43 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 139520707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).