N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

C21H27F3N8O4 — CID 71043915

About N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 71043915) has the molecular formula C21H27F3N8O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
• PubChem CID: 71043915
• Molecular Formula: C21H27F3N8O4
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.21
• IUPAC Name: N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
• SMILES: CCN(CCNN(C)C(=O)Cn1ccnn1)c1ccc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F
• InChI: InChI=1S/C21H27F3N8O4/c1-3-30(8-7-27-29(2)18(33)13-31-9-6-26-28-31)17-5-4-14(10-16(17)22)32-12-15(36-21(32)35)11-25-20(34)19(23)24/h4-6,9-10,15,19,27H,3,7-8,11-13H2,1-2H3,(H,25,34)/t15-/m0/s1
• InChIKey: VRNPWIZGTIBQST-HNNXBMFYSA-N
• XLogP: 0.61
• TPSA: 124.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The IUPAC name of N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (CID 71043915) is N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The canonical SMILES for N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is CCN(CCNN(C)C(=O)Cn1ccnn1)c1ccc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F.

What is the InChIKey of N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The InChIKey is VRNPWIZGTIBQST-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27F3N8O4/c1-3-30(8-7-27-29(2)18(33)13-31-9-6-26-28-31)17-5-4-14(10-16(17)22)32-12-15(36-21(32)35)11-25-20(34)19(23)24/h4-6,9-10,15,19,27H,3,7-8,11-13H2,1-2H3,(H,25,34)/t15-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 512.49 g/mol, XLogP of 0.61, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 71043915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).