2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H28F3N5O4 — CID 163490026

About 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 163490026) has the molecular formula C23H28F3N5O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 163490026
• Molecular Formula: C23H28F3N5O4
• Molecular Weight: 495.50 g/mol
• Exact Mass: 495.21
• IUPAC Name: 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC1CC=NC=C1CN1CCN(c2ccc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CCO1
• InChI: InChI=1S/C23H28F3N5O4/c1-15-4-5-27-11-16(15)13-30-7-6-29(8-9-34-30)20-3-2-17(10-19(20)24)31-14-18(35-23(31)33)12-28-22(32)21(25)26/h2-3,5,10-11,15,18,21H,4,6-9,12-14H2,1H3,(H,28,32)/t15?,18-/m0/s1
• InChIKey: CLUGHMFJGKPZCK-PKHIMPSTSA-N
• XLogP: 2.58
• TPSA: 86.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 163490026) is 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC1CC=NC=C1CN1CCN(c2ccc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CCO1.

What is the InChIKey of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is CLUGHMFJGKPZCK-PKHIMPSTSA-N. The full InChI is InChI=1S/C23H28F3N5O4/c1-15-4-5-27-11-16(15)13-30-7-6-29(8-9-34-30)20-3-2-17(10-19(20)24)31-14-18(35-23(31)33)12-28-22(32)21(25)26/h2-3,5,10-11,15,18,21H,4,6-9,12-14H2,1H3,(H,28,32)/t15?,18-/m0/s1.

What are the key properties of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 495.50 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 163490026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).