2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate

C28H26Cl3FN4O5 — CID 20725696

About 2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate

2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate (PubChem CID 20725696) has the molecular formula C28H26Cl3FN4O5 and a molecular weight of 623.90 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate
• PubChem CID: 20725696
• Molecular Formula: C28H26Cl3FN4O5
• Molecular Weight: 623.90 g/mol
• Exact Mass: 622.10
• IUPAC Name: 2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate
• SMILES: O=C1O[C@@H](CN(C(=O)OCC(Cl)(Cl)Cl)c2ccon2)CN1c1ccc(C2=CCN(Cc3ccccc3)CC2)c(F)c1
• InChI: InChI=1S/C28H26Cl3FN4O5/c29-28(30,31)18-39-26(37)36(25-10-13-40-33-25)17-22-16-35(27(38)41-22)21-6-7-23(24(32)14-21)20-8-11-34(12-9-20)15-19-4-2-1-3-5-19/h1-8,10,13-14,22H,9,11-12,15-18H2/t22-/m1/s1
• InChIKey: VCEDSSNTXCMGMQ-JOCHJYFZSA-N
• XLogP: 6.44
• TPSA: 88.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.90
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate (CID 20725696) is 2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate is O=C1O[C@@H](CN(C(=O)OCC(Cl)(Cl)Cl)c2ccon2)CN1c1ccc(C2=CCN(Cc3ccccc3)CC2)c(F)c1.

What is the InChIKey of 2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate?

The InChIKey is VCEDSSNTXCMGMQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H26Cl3FN4O5/c29-28(30,31)18-39-26(37)36(25-10-13-40-33-25)17-22-16-35(27(38)41-22)21-6-7-23(24(32)14-21)20-8-11-34(12-9-20)15-19-4-2-1-3-5-19/h1-8,10,13-14,22H,9,11-12,15-18H2/t22-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate?

2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate has a molecular weight of 623.90 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate is sourced from PubChem (CID 20725696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).