ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate

C35H36F3N3O5 — CID 3981820

About ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate

ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 3981820) has the molecular formula C35H36F3N3O5 and a molecular weight of 635.68 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 3981820
• Molecular Formula: C35H36F3N3O5
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.26
• IUPAC Name: ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)CC1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C35H36F3N3O5/c1-3-45-34(44)33-24(2)41(22-32(43)40-18-16-39(17-19-40)28-11-7-10-27(20-28)35(36,37)38)31(42)21-30(33)26-12-14-29(15-13-26)46-23-25-8-5-4-6-9-25/h4-15,20,30H,3,16-19,21-23H2,1-2H3
• InChIKey: VNLGSHJFDXGCSI-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate (CID 3981820) is ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)CC1c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

The InChIKey is VNLGSHJFDXGCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O5/c1-3-45-34(44)33-24(2)41(22-32(43)40-18-16-39(17-19-40)28-11-7-10-27(20-28)35(36,37)38)31(42)21-30(33)26-12-14-29(15-13-26)46-23-25-8-5-4-6-9-25/h4-15,20,30H,3,16-19,21-23H2,1-2H3.

What are the key properties of ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 635.68 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 3981820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).