(4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C25H26FNO3 — CID 18635424

IUPAC(4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1C=C[C@H](C)C(C(=O)N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)C1c1ccc(F)cc1
InChIInChI=1S/C25H26FNO3/c1-15-9-10-16(2)22(21(15)18-11-13-20(26)14-12-18)24(28)27-17(3)23(30-25(27)29)19-7-5-4-6-8-19/h4-17,21-23H,1-3H3/t15-,16+,17-,21?,22?,23-/m1/s1
InChIKeyPMVYUFQGCXCOBZ-IHTUDVKDSA-N
MW407.49 g/mol
LogP5.48
Rot. Bonds3

About (4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 18635424) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is (4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID18635424
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Name(4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1C=C[C@H](C)C(C(=O)N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)C1c1ccc(F)cc1
InChIInChI=1S/C25H26FNO3/c1-15-9-10-16(2)22(21(15)18-11-13-20(26)14-12-18)24(28)27-17(3)23(30-25(27)29)19-7-5-4-6-8-19/h4-17,21-23H,1-3H3/t15-,16+,17-,21?,22?,23-/m1/s1
InChIKeyPMVYUFQGCXCOBZ-IHTUDVKDSA-N
XLogP5.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one 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 (4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 18635424) is (4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H]1C=C[C@H](C)C(C(=O)N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)C1c1ccc(F)cc1.
What is the InChIKey of (4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is PMVYUFQGCXCOBZ-IHTUDVKDSA-N. The full InChI is InChI=1S/C25H26FNO3/c1-15-9-10-16(2)22(21(15)18-11-13-20(26)14-12-18)24(28)27-17(3)23(30-25(27)29)19-7-5-4-6-8-19/h4-17,21-23H,1-3H3/t15-,16+,17-,21?,22?,23-/m1/s1.
What are the key properties of (4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 407.49 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 18635424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).