[(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C24H23F3N2O5 — CID 22839340

IUPAC[(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCO[C@H](COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C24H23F3N2O5/c1-14-20(23(30)34-13-19(33-3)16-9-5-4-6-10-16)21(22(29(31)32)15(2)28-14)17-11-7-8-12-18(17)24(25,26)27/h4-12,19,21,28H,13H2,1-3H3/t19-,21?/m1/s1
InChIKeyHUFRPUYKCIGGJN-YMBRHYMPSA-N
MW476.45 g/mol
LogP5.11
Rot. Bonds7

About [(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

[(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 22839340) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is [(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID22839340
Molecular FormulaC24H23F3N2O5
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name[(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCO[C@H](COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C24H23F3N2O5/c1-14-20(23(30)34-13-19(33-3)16-9-5-4-6-10-16)21(22(29(31)32)15(2)28-14)17-11-7-8-12-18(17)24(25,26)27/h4-12,19,21,28H,13H2,1-3H3/t19-,21?/m1/s1
InChIKeyHUFRPUYKCIGGJN-YMBRHYMPSA-N
XLogP5.11
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-(2-methoxy-2-phenylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923824
5-O-(2-methoxy-2-phenylethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923802
N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 91799378
[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 14230413
methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 13121190
methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 70041086
2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 160968612
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70471553
2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2831698
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050307

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of [(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 22839340) is [(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for [(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for [(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is CO[C@H](COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F)c1ccccc1.
What is the InChIKey of [(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is HUFRPUYKCIGGJN-YMBRHYMPSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c1-14-20(23(30)34-13-19(33-3)16-9-5-4-6-10-16)21(22(29(31)32)15(2)28-14)17-11-7-8-12-18(17)24(25,26)27/h4-12,19,21,28H,13H2,1-3H3/t19-,21?/m1/s1.
What are the key properties of [(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
[(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 476.45 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 22839340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).