(4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole

C25H21F2NO3 — CID 101040560

IUPAC(4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C(C2OC2(c2ccc(F)cc2)c2ccc(F)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C25H21F2NO3/c1-29-15-21-22(16-5-3-2-4-6-16)30-24(28-21)23-25(31-23,17-7-11-19(26)12-8-17)18-9-13-20(27)14-10-18/h2-14,21-23H,15H2,1H3/t21-,22-,23?/m0/s1
InChIKeyKTSHNFZPBAIPGI-OJSMNCEXSA-N
MW421.44 g/mol
LogP4.79
Rot. Bonds6

About (4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole

(4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 101040560) has the molecular formula C25H21F2NO3 and a molecular weight of 421.44 g/mol. Its IUPAC name is (4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID101040560
Molecular FormulaC25H21F2NO3
Molecular Weight421.44 g/mol
Exact Mass421.15
IUPAC Name(4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESCOC[C@@H]1N=C(C2OC2(c2ccc(F)cc2)c2ccc(F)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C25H21F2NO3/c1-29-15-21-22(16-5-3-2-4-6-16)30-24(28-21)23-25(31-23,17-7-11-19(26)12-8-17)18-9-13-20(27)14-10-18/h2-14,21-23H,15H2,1H3/t21-,22-,23?/m0/s1
InChIKeyKTSHNFZPBAIPGI-OJSMNCEXSA-N
XLogP4.79
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole (CID 101040560) is (4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole is COC[C@@H]1N=C(C2OC2(c2ccc(F)cc2)c2ccc(F)cc2)O[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is KTSHNFZPBAIPGI-OJSMNCEXSA-N. The full InChI is InChI=1S/C25H21F2NO3/c1-29-15-21-22(16-5-3-2-4-6-16)30-24(28-21)23-25(31-23,17-7-11-19(26)12-8-17)18-9-13-20(27)14-10-18/h2-14,21-23H,15H2,1H3/t21-,22-,23?/m0/s1.
What are the key properties of (4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 421.44 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-[3,3-bis(4-fluorophenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101040560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).