dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate

C38H38F3N3O8 — CID 163913229

About dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate

dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate (PubChem CID 163913229) has the molecular formula C38H38F3N3O8 and a molecular weight of 721.73 g/mol. Its IUPAC name is dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate
• PubChem CID: 163913229
• Molecular Formula: C38H38F3N3O8
• Molecular Weight: 721.73 g/mol
• Exact Mass: 721.26
• IUPAC Name: dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(C)c(OC(=O)CCCc2ccc(NC(=O)C3=C(c4ccc(C(F)(F)F)cc4)N=C(C)CC3)c(C(=O)N(C)C)c2)c(C(=O)OC)c1
• InChI: InChI=1S/C38H38F3N3O8/c1-21-18-25(36(48)50-5)20-29(37(49)51-6)33(21)52-31(45)9-7-8-23-11-17-30(28(19-23)35(47)44(3)4)43-34(46)27-16-10-22(2)42-32(27)24-12-14-26(15-13-24)38(39,40)41/h11-15,17-20H,7-10,16H2,1-6H3,(H,43,46)
• InChIKey: QTZWDBNDYOSKKU-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 140.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.73
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate (CID 163913229) is dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C)c(OC(=O)CCCc2ccc(NC(=O)C3=C(c4ccc(C(F)(F)F)cc4)N=C(C)CC3)c(C(=O)N(C)C)c2)c(C(=O)OC)c1.

What is the InChIKey of dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate?

The InChIKey is QTZWDBNDYOSKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N3O8/c1-21-18-25(36(48)50-5)20-29(37(49)51-6)33(21)52-31(45)9-7-8-23-11-17-30(28(19-23)35(47)44(3)4)43-34(46)27-16-10-22(2)42-32(27)24-12-14-26(15-13-24)38(39,40)41/h11-15,17-20H,7-10,16H2,1-6H3,(H,43,46).

What are the key properties of dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate?

dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate has a molecular weight of 721.73 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 163913229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).