3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide

C22H26F3N5O5 — CID 135458404

IUPAC3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
SMILESCc1ccc([C@H](Nc2c(Nc3ccc(C(F)(F)F)c(C(=O)N(C)C)c3O)no[n+]2[O-])C(C)(C)C)o1
InChIInChI=1S/C22H26F3N5O5/c1-11-7-10-14(34-11)17(21(2,3)4)27-19-18(28-35-30(19)33)26-13-9-8-12(22(23,24)25)15(16(13)31)20(32)29(5)6/h7-10,17,27,31H,1-6H3,(H,26,28)/t17-/m0/s1
InChIKeyUWERIYPUEVFHFP-KRWDZBQOSA-N
MW497.47 g/mol
LogP4.58
Rot. Bonds6

About 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide

3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide (PubChem CID 135458404) has the molecular formula C22H26F3N5O5 and a molecular weight of 497.47 g/mol. Its IUPAC name is 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
PubChem CID135458404
Molecular FormulaC22H26F3N5O5
Molecular Weight497.47 g/mol
Exact Mass497.19
IUPAC Name3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
SMILESCc1ccc([C@H](Nc2c(Nc3ccc(C(F)(F)F)c(C(=O)N(C)C)c3O)no[n+]2[O-])C(C)(C)C)o1
InChIInChI=1S/C22H26F3N5O5/c1-11-7-10-14(34-11)17(21(2,3)4)27-19-18(28-35-30(19)33)26-13-9-8-12(22(23,24)25)15(16(13)31)20(32)29(5)6/h7-10,17,27,31H,1-6H3,(H,26,28)/t17-/m0/s1
InChIKeyUWERIYPUEVFHFP-KRWDZBQOSA-N
XLogP4.58
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide (CID 135458404) is 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide is Cc1ccc([C@H](Nc2c(Nc3ccc(C(F)(F)F)c(C(=O)N(C)C)c3O)no[n+]2[O-])C(C)(C)C)o1.
What is the InChIKey of 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide?
The InChIKey is UWERIYPUEVFHFP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26F3N5O5/c1-11-7-10-14(34-11)17(21(2,3)4)27-19-18(28-35-30(19)33)26-13-9-8-12(22(23,24)25)15(16(13)31)20(32)29(5)6/h7-10,17,27,31H,1-6H3,(H,26,28)/t17-/m0/s1.
What are the key properties of 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide?
3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide has a molecular weight of 497.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 135458404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).