5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C30H28F3N3O4 — CID 86747587

IUPAC5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccc(Cc3ncc[nH]3)cc2)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H28F3N3O4/c1-18-25(28(37)39-3)27(22-7-4-8-23(17-22)30(31,32)33)26(19(2)36-18)29(38)40-15-5-6-20-9-11-21(12-10-20)16-24-34-13-14-35-24/h4-14,17,27,36H,15-16H2,1-3H3,(H,34,35)/b6-5+
InChIKeyUYFKHVAZJBVROG-AATRIKPKSA-N
MW551.57 g/mol
LogP5.68
Rot. Bonds8

About 5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 86747587) has the molecular formula C30H28F3N3O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is 5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID86747587
Molecular FormulaC30H28F3N3O4
Molecular Weight551.57 g/mol
Exact Mass551.20
IUPAC Name5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccc(Cc3ncc[nH]3)cc2)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H28F3N3O4/c1-18-25(28(37)39-3)27(22-7-4-8-23(17-22)30(31,32)33)26(19(2)36-18)29(38)40-15-5-6-20-9-11-21(12-10-20)16-24-34-13-14-35-24/h4-14,17,27,36H,15-16H2,1-3H3,(H,34,35)/b6-5+
InChIKeyUYFKHVAZJBVROG-AATRIKPKSA-N
XLogP5.68
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 86747587) is 5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccc(Cc3ncc[nH]3)cc2)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UYFKHVAZJBVROG-AATRIKPKSA-N. The full InChI is InChI=1S/C30H28F3N3O4/c1-18-25(28(37)39-3)27(22-7-4-8-23(17-22)30(31,32)33)26(19(2)36-18)29(38)40-15-5-6-20-9-11-21(12-10-20)16-24-34-13-14-35-24/h4-14,17,27,36H,15-16H2,1-3H3,(H,34,35)/b6-5+.
What are the key properties of 5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 551.57 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(E)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 86747587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).