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

C23H17F5N2O2 — CID 90741275

IUPACmethyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate
SMILES[C-]#[N+]C1=C(Cc2ccccc2F)N=C(C)C(C(=O)OC)C1c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H17F5N2O2/c1-12-19(22(31)32-3)20(15-9-8-14(24)11-16(15)23(26,27)28)21(29-2)18(30-12)10-13-6-4-5-7-17(13)25/h4-9,11,19-20H,10H2,1,3H3
InChIKeyBIWABBHWBBRWOO-UHFFFAOYSA-N
MW448.39 g/mol
LogP5.70
Rot. Bonds4

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

methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 90741275) has the molecular formula C23H17F5N2O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate
PubChem CID90741275
Molecular FormulaC23H17F5N2O2
Molecular Weight448.39 g/mol
Exact Mass448.12
IUPAC Namemethyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate
SMILES[C-]#[N+]C1=C(Cc2ccccc2F)N=C(C)C(C(=O)OC)C1c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H17F5N2O2/c1-12-19(22(31)32-3)20(15-9-8-14(24)11-16(15)23(26,27)28)21(29-2)18(30-12)10-13-6-4-5-7-17(13)25/h4-9,11,19-20H,10H2,1,3H3
InChIKeyBIWABBHWBBRWOO-UHFFFAOYSA-N
XLogP5.70
TPSA43.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate
CID 91041198
methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 90777712
propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91162588
5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57098445
5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54359790
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169
5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54492988
N-[(2-fluorophenyl)methyl]-1-[4-fluoro-2-(trifluoromethyl)phenyl]methanamine
CID 112731308
methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253375
methyl (4S,7R)-4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7459992
methyl 4-(2-fluorophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54561837

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate (CID 90741275) is methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate is [C-]#[N+]C1=C(Cc2ccccc2F)N=C(C)C(C(=O)OC)C1c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is BIWABBHWBBRWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N2O2/c1-12-19(22(31)32-3)20(15-9-8-14(24)11-16(15)23(26,27)28)21(29-2)18(30-12)10-13-6-4-5-7-17(13)25/h4-9,11,19-20H,10H2,1,3H3.
What are the key properties of methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate?
methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 448.39 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 90741275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).