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

C19H18F4N2O3 — CID 90777712

IUPACmethyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(CCOC)=C(C(=O)OC)C1c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H18F4N2O3/c1-10-17(24-2)15(12-6-5-11(20)9-13(12)19(21,22)23)16(18(26)28-4)14(25-10)7-8-27-3/h5-6,9,15,17H,7-8H2,1,3-4H3
InChIKeyDNGRQBIVDZKSOX-UHFFFAOYSA-N
MW398.36 g/mol
LogP4.15
Rot. Bonds5

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

methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 90777712) has the molecular formula C19H18F4N2O3 and a molecular weight of 398.36 g/mol. Its IUPAC name is methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
PubChem CID90777712
Molecular FormulaC19H18F4N2O3
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Namemethyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(CCOC)=C(C(=O)OC)C1c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H18F4N2O3/c1-10-17(24-2)15(12-6-5-11(20)9-13(12)19(21,22)23)16(18(26)28-4)14(25-10)7-8-27-3/h5-6,9,15,17H,7-8H2,1,3-4H3
InChIKeyDNGRQBIVDZKSOX-UHFFFAOYSA-N
XLogP4.15
TPSA52.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 90709090
3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate
CID 91089111
propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 90969603
2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91278730
propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91162588
methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate
CID 90741275
methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70323527
cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70323112
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11717556
3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54263461
methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11668674
methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate
CID 11605418

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate (CID 90777712) is methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate is [C-]#[N+]C1C(C)=NC(CCOC)=C(C(=O)OC)C1c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is DNGRQBIVDZKSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O3/c1-10-17(24-2)15(12-6-5-11(20)9-13(12)19(21,22)23)16(18(26)28-4)14(25-10)7-8-27-3/h5-6,9,15,17H,7-8H2,1,3-4H3.
What are the key properties of methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 398.36 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 90777712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).