3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C25H26F3N3O6 — CID 70432773

IUPAC3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCc2cc(C)[nH]c2C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26F3N3O6/c1-5-36-24(33)21-20(17-7-6-8-18(12-17)31(34)35)19(15(4)30-22(21)25(26,27)28)23(32)37-10-9-16-11-13(2)29-14(16)3/h6-8,11-12,20,29-30H,5,9-10H2,1-4H3
InChIKeyQGBANLMBFBWCHO-UHFFFAOYSA-N
MW521.49 g/mol
LogP4.67
Rot. Bonds8

About 3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70432773) has the molecular formula C25H26F3N3O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is 3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70432773
Molecular FormulaC25H26F3N3O6
Molecular Weight521.49 g/mol
Exact Mass521.18
IUPAC Name3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCc2cc(C)[nH]c2C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26F3N3O6/c1-5-36-24(33)21-20(17-7-6-8-18(12-17)31(34)35)19(15(4)30-22(21)25(26,27)28)23(32)37-10-9-16-11-13(2)29-14(16)3/h6-8,11-12,20,29-30H,5,9-10H2,1-4H3
InChIKeyQGBANLMBFBWCHO-UHFFFAOYSA-N
XLogP4.67
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70432773) is 3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCc2cc(C)[nH]c2C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QGBANLMBFBWCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O6/c1-5-36-24(33)21-20(17-7-6-8-18(12-17)31(34)35)19(15(4)30-22(21)25(26,27)28)23(32)37-10-9-16-11-13(2)29-14(16)3/h6-8,11-12,20,29-30H,5,9-10H2,1-4H3.
What are the key properties of 3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 521.49 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 5-O-ethyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70432773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).