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

C21H22F3N5O4 — CID 135968022

IUPAC2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide
SMILESCC[C@@H](Nc1no[n+]([O-])c1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)c1ccccc1
InChIInChI=1S/C21H22F3N5O4/c1-4-14(12-8-6-5-7-9-12)25-18-19(29(32)33-27-18)26-15-11-10-13(21(22,23)24)16(17(15)30)20(31)28(2)3/h5-11,14,26,30H,4H2,1-3H3,(H,25,27)/t14-/m1/s1
InChIKeyZCUKMCSTANVOCR-CQSZACIVSA-N
MW465.43 g/mol
LogP4.04
Rot. Bonds7

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

2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide (PubChem CID 135968022) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide
PubChem CID135968022
Molecular FormulaC21H22F3N5O4
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Name2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide
SMILESCC[C@@H](Nc1no[n+]([O-])c1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)c1ccccc1
InChIInChI=1S/C21H22F3N5O4/c1-4-14(12-8-6-5-7-9-12)25-18-19(29(32)33-27-18)26-15-11-10-13(21(22,23)24)16(17(15)30)20(31)28(2)3/h5-11,14,26,30H,4H2,1-3H3,(H,25,27)/t14-/m1/s1
InChIKeyZCUKMCSTANVOCR-CQSZACIVSA-N
XLogP4.04
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide (CID 135968022) is 2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide is CC[C@@H](Nc1no[n+]([O-])c1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)c1ccccc1.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide?
The InChIKey is ZCUKMCSTANVOCR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3N5O4/c1-4-14(12-8-6-5-7-9-12)25-18-19(29(32)33-27-18)26-15-11-10-13(21(22,23)24)16(17(15)30)20(31)28(2)3/h5-11,14,26,30H,4H2,1-3H3,(H,25,27)/t14-/m1/s1.
What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide?
2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide has a molecular weight of 465.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-3-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 135968022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).