5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C27H28F3NO4 — CID 19980528

IUPAC5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCCc2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C27H28F3NO4/c1-4-35-26(33)24-21(16-10-13-18-11-6-5-7-12-18)31-17(2)22(25(32)34-3)23(24)19-14-8-9-15-20(19)27(28,29)30/h5-9,11-12,14-15,23,31H,4,10,13,16H2,1-3H3
InChIKeyTUSVMYIGZLTSFG-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.68
Rot. Bonds8

About 5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19980528) has the molecular formula C27H28F3NO4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19980528
Molecular FormulaC27H28F3NO4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCCc2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C27H28F3NO4/c1-4-35-26(33)24-21(16-10-13-18-11-6-5-7-12-18)31-17(2)22(25(32)34-3)23(24)19-14-8-9-15-20(19)27(28,29)30/h5-9,11-12,14-15,23,31H,4,10,13,16H2,1-3H3
InChIKeyTUSVMYIGZLTSFG-UHFFFAOYSA-N
XLogP5.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 19980528) is 5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CCCc2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is TUSVMYIGZLTSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4/c1-4-35-26(33)24-21(16-10-13-18-11-6-5-7-12-18)31-17(2)22(25(32)34-3)23(24)19-14-8-9-15-20(19)27(28,29)30/h5-9,11-12,14-15,23,31H,4,10,13,16H2,1-3H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 487.52 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2-methyl-6-(3-phenylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19980528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).