N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide

C31H30Cl2F3N3O3 — CID 67012922

About N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide

N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide (PubChem CID 67012922) has the molecular formula C31H30Cl2F3N3O3 and a molecular weight of 620.50 g/mol. Its IUPAC name is N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide
• PubChem CID: 67012922
• Molecular Formula: C31H30Cl2F3N3O3
• Molecular Weight: 620.50 g/mol
• Exact Mass: 619.16
• IUPAC Name: N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide
• SMILES: CC(=O)NC1(c2ccc(F)c(F)c2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(c3ccc(F)cc3)C(=O)CO2)CC1
• InChI: InChI=1S/C31H30Cl2F3N3O3/c1-20(40)37-30(21-3-9-27(35)28(36)17-21)10-13-38(14-11-30)15-12-31(22-2-8-25(32)26(33)16-22)19-39(29(41)18-42-31)24-6-4-23(34)5-7-24/h2-9,16-17H,10-15,18-19H2,1H3,(H,37,40)
• InChIKey: SPPZBPKPGPIALK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.50
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide?

The IUPAC name of N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide (CID 67012922) is N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide?

The canonical SMILES for N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide is CC(=O)NC1(c2ccc(F)c(F)c2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(c3ccc(F)cc3)C(=O)CO2)CC1.

What is the InChIKey of N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide?

The InChIKey is SPPZBPKPGPIALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2F3N3O3/c1-20(40)37-30(21-3-9-27(35)28(36)17-21)10-13-38(14-11-30)15-12-31(22-2-8-25(32)26(33)16-22)19-39(29(41)18-42-31)24-6-4-23(34)5-7-24/h2-9,16-17H,10-15,18-19H2,1H3,(H,37,40).

What are the key properties of N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide?

N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide has a molecular weight of 620.50 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-(3,4-difluorophenyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 67012922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).