N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

C30H31F2N3O3 — CID 24802834

About N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 24802834) has the molecular formula C30H31F2N3O3 and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
• PubChem CID: 24802834
• Molecular Formula: C30H31F2N3O3
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.23
• IUPAC Name: N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
• SMILES: O=C(NCCc1cc(F)cc(F)c1)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
• InChI: InChI=1S/C30H31F2N3O3/c31-23-17-21(18-24(32)19-23)9-12-33-30(37)26-6-2-1-5-25(26)22-10-13-34(14-11-22)15-16-35-27-7-3-4-8-28(27)38-20-29(35)36/h1-8,17-19,22H,9-16,20H2,(H,33,37)
• InChIKey: SZMDFOYYMWERRW-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?

The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 24802834) is N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?

The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is O=C(NCCc1cc(F)cc(F)c1)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.

What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?

The InChIKey is SZMDFOYYMWERRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O3/c31-23-17-21(18-24(32)19-23)9-12-33-30(37)26-6-2-1-5-25(26)22-10-13-34(14-11-22)15-16-35-27-7-3-4-8-28(27)38-20-29(35)36/h1-8,17-19,22H,9-16,20H2,(H,33,37).

What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?

N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 519.59 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-difluorophenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 24802834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).