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

C25H23F6N3O6 — CID 54410501

IUPAC5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)=NC(C(F)(F)F)=C(C(=O)OCCc2cc(C)[nH]c2C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H23F6N3O6/c1-4-39-22(35)18-17(15-6-5-7-16(11-15)34(37)38)19(21(25(29,30)31)33-20(18)24(26,27)28)23(36)40-9-8-14-10-12(2)32-13(14)3/h5-7,10-11,17-18,32H,4,8-9H2,1-3H3
InChIKeyVTUFJDWCEYHUDO-UHFFFAOYSA-N
MW575.46 g/mol
LogP5.42
Rot. Bonds8

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

5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54410501) has the molecular formula C25H23F6N3O6 and a molecular weight of 575.46 g/mol. Its IUPAC name is 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54410501
Molecular FormulaC25H23F6N3O6
Molecular Weight575.46 g/mol
Exact Mass575.15
IUPAC Name5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)=NC(C(F)(F)F)=C(C(=O)OCCc2cc(C)[nH]c2C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H23F6N3O6/c1-4-39-22(35)18-17(15-6-5-7-16(11-15)34(37)38)19(21(25(29,30)31)33-20(18)24(26,27)28)23(36)40-9-8-14-10-12(2)32-13(14)3/h5-7,10-11,17-18,32H,4,8-9H2,1-3H3
InChIKeyVTUFJDWCEYHUDO-UHFFFAOYSA-N
XLogP5.42
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 55.42
H-Bond Donors ≤ 51
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54410501) is 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C(F)(F)F)=NC(C(F)(F)F)=C(C(=O)OCCc2cc(C)[nH]c2C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VTUFJDWCEYHUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N3O6/c1-4-39-22(35)18-17(15-6-5-7-16(11-15)34(37)38)19(21(25(29,30)31)33-20(18)24(26,27)28)23(36)40-9-8-14-10-12(2)32-13(14)3/h5-7,10-11,17-18,32H,4,8-9H2,1-3H3.
What are the key properties of 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 575.46 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-ethyl 4-(3-nitrophenyl)-2,6-bis(trifluoromethyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54410501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).