N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

C22H20ClF3N4O6S — CID 3333198

IUPACN-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc(OC)c1OC
InChIInChI=1S/C22H20ClF3N4O6S/c1-33-15-6-11(7-16(34-2)19(15)35-3)20(32)27-9-18-29-30-21(36-18)37-10-17(31)28-14-8-12(22(24,25)26)4-5-13(14)23/h4-8H,9-10H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyVRJDWWMCAYWGTE-UHFFFAOYSA-N
MW560.94 g/mol
LogP4.43
Rot. Bonds10

About N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 3333198) has the molecular formula C22H20ClF3N4O6S and a molecular weight of 560.94 g/mol. Its IUPAC name is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID3333198
Molecular FormulaC22H20ClF3N4O6S
Molecular Weight560.94 g/mol
Exact Mass560.07
IUPAC NameN-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc(OC)c1OC
InChIInChI=1S/C22H20ClF3N4O6S/c1-33-15-6-11(7-16(34-2)19(15)35-3)20(32)27-9-18-29-30-21(36-18)37-10-17(31)28-14-8-12(22(24,25)26)4-5-13(14)23/h4-8H,9-10H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyVRJDWWMCAYWGTE-UHFFFAOYSA-N
XLogP4.43
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.94
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (CID 3333198) is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc(OC)c1OC.
What is the InChIKey of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is VRJDWWMCAYWGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O6S/c1-33-15-6-11(7-16(34-2)19(15)35-3)20(32)27-9-18-29-30-21(36-18)37-10-17(31)28-14-8-12(22(24,25)26)4-5-13(14)23/h4-8H,9-10H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 560.94 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3333198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).