1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one

C20H15F5N2O2 — CID 15285741

IUPAC1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one
SMILESC[C@@H](n1ccn(-c2ccc(C(F)(F)F)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C20H15F5N2O2/c1-12(19(11-29-19)16-7-4-14(21)10-17(16)22)26-8-9-27(18(26)28)15-5-2-13(3-6-15)20(23,24)25/h2-10,12H,11H2,1H3/t12-,19-/m1/s1
InChIKeySZVHECSBTKGNIJ-CWTRNNRKSA-N
MW410.34 g/mol
LogP4.42
Rot. Bonds4

About 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one

1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one (PubChem CID 15285741) has the molecular formula C20H15F5N2O2 and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one
PubChem CID15285741
Molecular FormulaC20H15F5N2O2
Molecular Weight410.34 g/mol
Exact Mass410.11
IUPAC Name1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one
SMILESC[C@@H](n1ccn(-c2ccc(C(F)(F)F)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C20H15F5N2O2/c1-12(19(11-29-19)16-7-4-14(21)10-17(16)22)26-8-9-27(18(26)28)15-5-2-13(3-6-15)20(23,24)25/h2-10,12H,11H2,1H3/t12-,19-/m1/s1
InChIKeySZVHECSBTKGNIJ-CWTRNNRKSA-N
XLogP4.42
TPSA39.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one?
The IUPAC name of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one (CID 15285741) is 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one.
What is the SMILES notation for 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one?
The canonical SMILES for 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one is C[C@@H](n1ccn(-c2ccc(C(F)(F)F)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one?
The InChIKey is SZVHECSBTKGNIJ-CWTRNNRKSA-N. The full InChI is InChI=1S/C20H15F5N2O2/c1-12(19(11-29-19)16-7-4-14(21)10-17(16)22)26-8-9-27(18(26)28)15-5-2-13(3-6-15)20(23,24)25/h2-10,12H,11H2,1H3/t12-,19-/m1/s1.
What are the key properties of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one?
1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one has a molecular weight of 410.34 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one is sourced from PubChem (CID 15285741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).