propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate

C20H20F4N2O3 — CID 90969603

IUPACpropan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(COC)=C(C(=O)OC(C)C)C1c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C20H20F4N2O3/c1-10(2)29-19(27)17-15(9-28-5)26-11(3)18(25-4)16(17)13-7-6-12(8-14(13)21)20(22,23)24/h6-8,10,16,18H,9H2,1-3,5H3
InChIKeyCHKVDOSDUJLKFU-UHFFFAOYSA-N
MW412.38 g/mol
LogP4.54
Rot. Bonds5

About propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate

propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 90969603) has the molecular formula C20H20F4N2O3 and a molecular weight of 412.38 g/mol. Its IUPAC name is propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
PubChem CID90969603
Molecular FormulaC20H20F4N2O3
Molecular Weight412.38 g/mol
Exact Mass412.14
IUPAC Namepropan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(COC)=C(C(=O)OC(C)C)C1c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C20H20F4N2O3/c1-10(2)29-19(27)17-15(9-28-5)26-11(3)18(25-4)16(17)13-7-6-12(8-14(13)21)20(22,23)24/h6-8,10,16,18H,9H2,1-3,5H3
InChIKeyCHKVDOSDUJLKFU-UHFFFAOYSA-N
XLogP4.54
TPSA52.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 90777712
propan-2-yl 4-(trifluoromethyl)pyridine-2-carboxylate
CID 133058578
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 123240524
5-O-ethyl 3-O-methyl 6-(3-ethoxy-3-phenylpropyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54271383
methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate
CID 90741275
3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-ethyl-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 19016594
2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene
CID 167340103
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 18795518
propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 143247177
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
2-fluoro-N-(2-methoxyethyl)-N-propan-2-yl-5-(trifluoromethyl)benzamide
CID 82942832

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate (CID 90969603) is propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate is [C-]#[N+]C1C(C)=NC(COC)=C(C(=O)OC(C)C)C1c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is CHKVDOSDUJLKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O3/c1-10(2)29-19(27)17-15(9-28-5)26-11(3)18(25-4)16(17)13-7-6-12(8-14(13)21)20(22,23)24/h6-8,10,16,18H,9H2,1-3,5H3.
What are the key properties of propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 412.38 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 90969603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).