(4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one

C13H14F3N3O4 — CID 178096556

IUPAC(4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one
SMILESCOCC(c1ccc([N+](=O)[O-])cc1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C13H14F3N3O4/c1-23-7-10(8-2-4-9(5-3-8)19(21)22)18-6-11(13(14,15)16)17-12(18)20/h2-5,10-11H,6-7H2,1H3,(H,17,20)/t10?,11-/m0/s1
InChIKeyXNXUNMPESHRTFC-DTIOYNMSSA-N
MW333.27 g/mol
LogP2.24
Rot. Bonds5

About (4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one

(4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one (PubChem CID 178096556) has the molecular formula C13H14F3N3O4 and a molecular weight of 333.27 g/mol. Its IUPAC name is (4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one
PubChem CID178096556
Molecular FormulaC13H14F3N3O4
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC Name(4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one
SMILESCOCC(c1ccc([N+](=O)[O-])cc1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C13H14F3N3O4/c1-23-7-10(8-2-4-9(5-3-8)19(21)22)18-6-11(13(14,15)16)17-12(18)20/h2-5,10-11H,6-7H2,1H3,(H,17,20)/t10?,11-/m0/s1
InChIKeyXNXUNMPESHRTFC-DTIOYNMSSA-N
XLogP2.24
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one?
The IUPAC name of (4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one (CID 178096556) is (4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one.
What is the SMILES notation for (4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one?
The canonical SMILES for (4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one is COCC(c1ccc([N+](=O)[O-])cc1)N1C[C@@H](C(F)(F)F)NC1=O.
What is the InChIKey of (4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one?
The InChIKey is XNXUNMPESHRTFC-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H14F3N3O4/c1-23-7-10(8-2-4-9(5-3-8)19(21)22)18-6-11(13(14,15)16)17-12(18)20/h2-5,10-11H,6-7H2,1H3,(H,17,20)/t10?,11-/m0/s1.
What are the key properties of (4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one?
(4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one has a molecular weight of 333.27 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-methoxy-1-(4-nitrophenyl)ethyl]-4-(trifluoromethyl)imidazolidin-2-one is sourced from PubChem (CID 178096556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).