[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate

C30H33F2N5O6 — CID 57231921

About [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate

[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate (PubChem CID 57231921) has the molecular formula C30H33F2N5O6 and a molecular weight of 597.62 g/mol. Its IUPAC name is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate.

Molecular Properties

• Compound Name: [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
• PubChem CID: 57231921
• Molecular Formula: C30H33F2N5O6
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.24
• IUPAC Name: [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
• SMILES: COc1ccccc1N1CCN(CCOC(=O)OC2=C(C)N=C(C)C(c3nnco3)C2c2ccccc2OC(F)F)CC1
• InChI: InChI=1S/C30H33F2N5O6/c1-19-25(28-35-33-18-41-28)26(21-8-4-6-10-23(21)42-29(31)32)27(20(2)34-19)43-30(38)40-17-16-36-12-14-37(15-13-36)22-9-5-7-11-24(22)39-3/h4-11,18,25-26,29H,12-17H2,1-3H3
• InChIKey: HLMKTNZRCDDCLJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 111.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?

The IUPAC name of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate (CID 57231921) is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate.

What is the SMILES notation for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?

The canonical SMILES for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate is COc1ccccc1N1CCN(CCOC(=O)OC2=C(C)N=C(C)C(c3nnco3)C2c2ccccc2OC(F)F)CC1.

What is the InChIKey of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?

The InChIKey is HLMKTNZRCDDCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O6/c1-19-25(28-35-33-18-41-28)26(21-8-4-6-10-23(21)42-29(31)32)27(20(2)34-19)43-30(38)40-17-16-36-12-14-37(15-13-36)22-9-5-7-11-24(22)39-3/h4-11,18,25-26,29H,12-17H2,1-3H3.

What are the key properties of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?

[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate has a molecular weight of 597.62 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate is sourced from PubChem (CID 57231921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).