(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C49H48F3N3O8 — CID 161027478

IUPAC(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(=O)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.CC(C)[C@@H]1N(C(=O)C[C@H](C[N+](=O)[O-])c2ccccc2C(F)(F)F)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27F3N2O5.C20H21NO3/c1-19(2)26-28(21-11-5-3-6-12-21,22-13-7-4-8-14-22)39-27(36)34(26)25(35)17-20(18-33(37)38)23-15-9-10-16-24(23)29(30,31)32;1-14(2)18-20(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-19(23)21(18)15(3)22/h3-16,19-20,26H,17-18H2,1-2H3;4-14,18H,1-3H3/t20-,26+;18-/m10/s1
InChIKeyTZEHJDODARCNMZ-CETPSCNVSA-N
MW863.93 g/mol
LogP10.36
Rot. Bonds11

About (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 161027478) has the molecular formula C49H48F3N3O8 and a molecular weight of 863.93 g/mol. Its IUPAC name is (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID161027478
Molecular FormulaC49H48F3N3O8
Molecular Weight863.93 g/mol
Exact Mass863.34
IUPAC Name(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(=O)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.CC(C)[C@@H]1N(C(=O)C[C@H](C[N+](=O)[O-])c2ccccc2C(F)(F)F)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27F3N2O5.C20H21NO3/c1-19(2)26-28(21-11-5-3-6-12-21,22-13-7-4-8-14-22)39-27(36)34(26)25(35)17-20(18-33(37)38)23-15-9-10-16-24(23)29(30,31)32;1-14(2)18-20(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-19(23)21(18)15(3)22/h3-16,19-20,26H,17-18H2,1-2H3;4-14,18H,1-3H3/t20-,26+;18-/m10/s1
InChIKeyTZEHJDODARCNMZ-CETPSCNVSA-N
XLogP10.36
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.93
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-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 (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 161027478) is (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(=O)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.CC(C)[C@@H]1N(C(=O)C[C@H](C[N+](=O)[O-])c2ccccc2C(F)(F)F)C(=O)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is TZEHJDODARCNMZ-CETPSCNVSA-N. The full InChI is InChI=1S/C29H27F3N2O5.C20H21NO3/c1-19(2)26-28(21-11-5-3-6-12-21,22-13-7-4-8-14-22)39-27(36)34(26)25(35)17-20(18-33(37)38)23-15-9-10-16-24(23)29(30,31)32;1-14(2)18-20(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-19(23)21(18)15(3)22/h3-16,19-20,26H,17-18H2,1-2H3;4-14,18H,1-3H3/t20-,26+;18-/m10/s1.
What are the key properties of (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 863.93 g/mol, XLogP of 10.36, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 161027478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).