(4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C15H14F3N2O4- — CID 163116856

IUPAC(4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)[O-])[C@@H](c2ccccc2C(F)(F)F)C(N(O)O)=C(C)N1
InChIInChI=1S/C15H15F3N2O4/c1-7-11(14(21)22)12(13(20(23)24)8(2)19-7)9-5-3-4-6-10(9)15(16,17)18/h3-6,12,19,23-24H,1-2H3,(H,21,22)/p-1/t12-/m1/s1
InChIKeyRSPNSLRXLFCWGR-GFCCVEGCSA-M
MW343.28 g/mol
LogP1.73
Rot. Bonds3

About (4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

(4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 163116856) has the molecular formula C15H14F3N2O4- and a molecular weight of 343.28 g/mol. Its IUPAC name is (4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name(4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID163116856
Molecular FormulaC15H14F3N2O4-
Molecular Weight343.28 g/mol
Exact Mass343.09
IUPAC Name(4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)[O-])[C@@H](c2ccccc2C(F)(F)F)C(N(O)O)=C(C)N1
InChIInChI=1S/C15H15F3N2O4/c1-7-11(14(21)22)12(13(20(23)24)8(2)19-7)9-5-3-4-6-10(9)15(16,17)18/h3-6,12,19,23-24H,1-2H3,(H,21,22)/p-1/t12-/m1/s1
InChIKeyRSPNSLRXLFCWGR-GFCCVEGCSA-M
XLogP1.73
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
CID 23182937
methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 21442898
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135583959
(4R)-N-hydroxy-5-[2-[hydroxy(oxido)azaniumyl]oxyethoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-amine oxide
CID 163148840
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
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663
[(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 22839340
2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2831698
propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3854390
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 16680618

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of (4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 163116856) is (4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for (4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for (4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)[O-])[C@@H](c2ccccc2C(F)(F)F)C(N(O)O)=C(C)N1.
What is the InChIKey of (4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is RSPNSLRXLFCWGR-GFCCVEGCSA-M. The full InChI is InChI=1S/C15H15F3N2O4/c1-7-11(14(21)22)12(13(20(23)24)8(2)19-7)9-5-3-4-6-10(9)15(16,17)18/h3-6,12,19,23-24H,1-2H3,(H,21,22)/p-1/t12-/m1/s1.
What are the key properties of (4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
(4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 343.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 163116856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).