tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate

C26H30F4N4O6S — CID 71653334

About tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 71653334) has the molecular formula C26H30F4N4O6S and a molecular weight of 602.61 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 71653334
• Molecular Formula: C26H30F4N4O6S
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.18
• IUPAC Name: tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](CNS(=O)(=O)c4ccc(C(F)(F)F)cc4)OC3=O)cc2F)CC1
• InChI: InChI=1S/C26H30F4N4O6S/c1-25(2,3)40-23(35)33-12-10-32(11-13-33)22-9-6-18(14-21(22)27)34-16-19(39-24(34)36)15-31-41(37,38)20-7-4-17(5-8-20)26(28,29)30/h4-9,14,19,31H,10-13,15-16H2,1-3H3/t19-/m0/s1
• InChIKey: LNPVAAUJKNPVID-IBGZPJMESA-N
• XLogP: 4.21
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	4.21
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 tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate (CID 71653334) is tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](CNS(=O)(=O)c4ccc(C(F)(F)F)cc4)OC3=O)cc2F)CC1.

What is the InChIKey of tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is LNPVAAUJKNPVID-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30F4N4O6S/c1-25(2,3)40-23(35)33-12-10-32(11-13-33)22-9-6-18(14-21(22)27)34-16-19(39-24(34)36)15-31-41(37,38)20-7-4-17(5-8-20)26(28,29)30/h4-9,14,19,31H,10-13,15-16H2,1-3H3/t19-/m0/s1.

What are the key properties of tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 602.61 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-fluoro-4-[(5R)-2-oxo-5-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 71653334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).