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

C27H27F3N4O4 — CID 19980473

IUPAC3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCC(N=[N+]=[N-])c2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C27H27F3N4O4/c1-4-38-26(36)24-21(15-14-20(33-34-31)17-10-6-5-7-11-17)32-16(2)22(25(35)37-3)23(24)18-12-8-9-13-19(18)27(28,29)30/h5-13,20,23,32H,4,14-15H2,1-3H3
InChIKeyCVVKSXNVOAEOJI-UHFFFAOYSA-N
MW528.53 g/mol
LogP6.49
Rot. Bonds9

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

3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19980473) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19980473
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC Name3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCC(N=[N+]=[N-])c2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C27H27F3N4O4/c1-4-38-26(36)24-21(15-14-20(33-34-31)17-10-6-5-7-11-17)32-16(2)22(25(35)37-3)23(24)18-12-8-9-13-19(18)27(28,29)30/h5-13,20,23,32H,4,14-15H2,1-3H3
InChIKeyCVVKSXNVOAEOJI-UHFFFAOYSA-N
XLogP6.49
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 19980473) is 3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CCC(N=[N+]=[N-])c2ccccc2)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CVVKSXNVOAEOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-4-38-26(36)24-21(15-14-20(33-34-31)17-10-6-5-7-11-17)32-16(2)22(25(35)37-3)23(24)18-12-8-9-13-19(18)27(28,29)30/h5-13,20,23,32H,4,14-15H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 528.53 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-(3-azido-3-phenylpropyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19980473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).