[(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate

C26H28F3N3O5 — CID 66616961

IUPAC[(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate
SMILESO=C1CCCC(C(=O)N[C@]2(OC(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)C1
InChIInChI=1S/C26H28F3N3O5/c27-26(28,29)21-6-1-2-7-22(21)31-19-10-8-17(9-11-19)15-30-24(35)37-25(12-13-36-16-25)32-23(34)18-4-3-5-20(33)14-18/h1-2,6-11,18,31H,3-5,12-16H2,(H,30,35)(H,32,34)/t18?,25-/m0/s1
InChIKeyIJKXOEWSNUEWNE-LYIYLXCWSA-N
MW519.52 g/mol
LogP4.67
Rot. Bonds7

About [(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate

[(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate (PubChem CID 66616961) has the molecular formula C26H28F3N3O5 and a molecular weight of 519.52 g/mol. Its IUPAC name is [(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate.

Molecular Properties

Compound Name[(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate
PubChem CID66616961
Molecular FormulaC26H28F3N3O5
Molecular Weight519.52 g/mol
Exact Mass519.20
IUPAC Name[(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate
SMILESO=C1CCCC(C(=O)N[C@]2(OC(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)C1
InChIInChI=1S/C26H28F3N3O5/c27-26(28,29)21-6-1-2-7-22(21)31-19-10-8-17(9-11-19)15-30-24(35)37-25(12-13-36-16-25)32-23(34)18-4-3-5-20(33)14-18/h1-2,6-11,18,31H,3-5,12-16H2,(H,30,35)(H,32,34)/t18?,25-/m0/s1
InChIKeyIJKXOEWSNUEWNE-LYIYLXCWSA-N
XLogP4.67
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate?
The IUPAC name of [(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate (CID 66616961) is [(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate.
What is the SMILES notation for [(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate?
The canonical SMILES for [(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate is O=C1CCCC(C(=O)N[C@]2(OC(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)C1.
What is the InChIKey of [(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate?
The InChIKey is IJKXOEWSNUEWNE-LYIYLXCWSA-N. The full InChI is InChI=1S/C26H28F3N3O5/c27-26(28,29)21-6-1-2-7-22(21)31-19-10-8-17(9-11-19)15-30-24(35)37-25(12-13-36-16-25)32-23(34)18-4-3-5-20(33)14-18/h1-2,6-11,18,31H,3-5,12-16H2,(H,30,35)(H,32,34)/t18?,25-/m0/s1.
What are the key properties of [(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate?
[(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate has a molecular weight of 519.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate is sourced from PubChem (CID 66616961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).