(4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide

C17H20F3N3O7 — CID 163148840

IUPAC(4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide
SMILESCC1=C(C(=O)OCCO[NH+]([O-])O)[C@@H](c2ccccc2C(F)(F)F)C([NH+]([O-])O)=C(C)N1
InChIInChI=1S/C17H20F3N3O7/c1-9-13(16(24)29-7-8-30-23(27)28)14(15(22(25)26)10(2)21-9)11-5-3-4-6-12(11)17(18,19)20/h3-6,14,21-23,25,27H,7-8H2,1-2H3/t14-/m1/s1
InChIKeyGEYIVXHAGMXLSZ-CQSZACIVSA-N
MW435.36 g/mol
LogP-0.08
Rot. Bonds7

About (4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide

(4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide (PubChem CID 163148840) has the molecular formula C17H20F3N3O7 and a molecular weight of 435.36 g/mol. Its IUPAC name is (4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide.

Molecular Properties

Compound Name(4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide
PubChem CID163148840
Molecular FormulaC17H20F3N3O7
Molecular Weight435.36 g/mol
Exact Mass435.13
IUPAC Name(4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide
SMILESCC1=C(C(=O)OCCO[NH+]([O-])O)[C@@H](c2ccccc2C(F)(F)F)C([NH+]([O-])O)=C(C)N1
InChIInChI=1S/C17H20F3N3O7/c1-9-13(16(24)29-7-8-30-23(27)28)14(15(22(25)26)10(2)21-9)11-5-3-4-6-12(11)17(18,19)20/h3-6,14,21-23,25,27H,7-8H2,1-2H3/t14-/m1/s1
InChIKeyGEYIVXHAGMXLSZ-CQSZACIVSA-N
XLogP-0.08
TPSA143.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 12529150
ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135583959
propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105983
diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14364297
(4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 163116856
methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 21442898
2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate
CID 70598897
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050308
propyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989534

Frequently Asked Questions

What is the IUPAC name of (4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide?
The IUPAC name of (4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide (CID 163148840) is (4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide.
What is the SMILES notation for (4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide?
The canonical SMILES for (4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide is CC1=C(C(=O)OCCO[NH+]([O-])O)[C@@H](c2ccccc2C(F)(F)F)C([NH+]([O-])O)=C(C)N1.
What is the InChIKey of (4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide?
The InChIKey is GEYIVXHAGMXLSZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20F3N3O7/c1-9-13(16(24)29-7-8-30-23(27)28)14(15(22(25)26)10(2)21-9)11-5-3-4-6-12(11)17(18,19)20/h3-6,14,21-23,25,27H,7-8H2,1-2H3/t14-/m1/s1.
What are the key properties of (4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide?
(4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide has a molecular weight of 435.36 g/mol, XLogP of -0.08, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide is sourced from PubChem (CID 163148840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).