(4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one

C23H21F3N2O4 — CID 25148731

IUPAC(4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1ON=C(c2ccc(C(F)(F)F)cc2)[C@@H]1C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H21F3N2O4/c1-2-18-19(20(27-32-18)15-8-10-16(11-9-15)23(24,25)26)21(29)28-17(13-31-22(28)30)12-14-6-4-3-5-7-14/h3-11,17-19H,2,12-13H2,1H3/t17-,18+,19+/m0/s1
InChIKeyGQPCTGQARDKAAQ-IPMKNSEASA-N
MW446.43 g/mol
LogP4.42
Rot. Bonds5

About (4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 25148731) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
PubChem CID25148731
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name(4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1ON=C(c2ccc(C(F)(F)F)cc2)[C@@H]1C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H21F3N2O4/c1-2-18-19(20(27-32-18)15-8-10-16(11-9-15)23(24,25)26)21(29)28-17(13-31-22(28)30)12-14-6-4-3-5-7-14/h3-11,17-19H,2,12-13H2,1H3/t17-,18+,19+/m0/s1
InChIKeyGQPCTGQARDKAAQ-IPMKNSEASA-N
XLogP4.42
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10171601
N-cyclohexyl-2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-methylacetamide
CID 11566219
(4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 15537175
(4S)-3-[(5E)-5-(4-fluorophenyl)-5-methoxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 46932815
(4S)-3-[(5E)-5-(4-fluorophenyl)-5-hydroxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 57389612
(4R)-4-benzyl-3-[3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 59151244
N-cyclohexyl-2-[3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-methylacetamide
CID 59723733
2-[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 59723738
2-[3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 59723755
3-[5-(4-Fluorophenyl)-5-methoxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 75242276
3-[5-(4-Fluorophenyl)-5-hydroxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 76534540
(4S)-3-[(5Z)-5-(4-fluorophenyl)-5-hydroxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 88532524

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one (CID 25148731) is (4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one is CC[C@H]1ON=C(c2ccc(C(F)(F)F)cc2)[C@@H]1C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is GQPCTGQARDKAAQ-IPMKNSEASA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-2-18-19(20(27-32-18)15-8-10-16(11-9-15)23(24,25)26)21(29)28-17(13-31-22(28)30)12-14-6-4-3-5-7-14/h3-11,17-19H,2,12-13H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 446.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(4S,5R)-5-ethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 25148731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).