(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one

C28H26F3NO4 — CID 58354381

IUPAC(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1c1ccccc1
InChIInChI=1S/C28H26F3NO4/c1-18(25(33)32-24(22-7-5-4-6-8-22)27(2,3)36-26(32)34)35-17-19-9-11-20(12-10-19)21-13-15-23(16-14-21)28(29,30)31/h4-16,18,24H,17H2,1-3H3/t18-,24-/m0/s1
InChIKeyNFRTXEKKHLIMAN-UUOWRZLLSA-N
MW497.51 g/mol
LogP6.78
Rot. Bonds6

About (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one

(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 58354381) has the molecular formula C28H26F3NO4 and a molecular weight of 497.51 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one
PubChem CID58354381
Molecular FormulaC28H26F3NO4
Molecular Weight497.51 g/mol
Exact Mass497.18
IUPAC Name(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1c1ccccc1
InChIInChI=1S/C28H26F3NO4/c1-18(25(33)32-24(22-7-5-4-6-8-22)27(2,3)36-26(32)34)35-17-19-9-11-20(12-10-19)21-13-15-23(16-14-21)28(29,30)31/h4-16,18,24H,17H2,1-3H3/t18-,24-/m0/s1
InChIKeyNFRTXEKKHLIMAN-UUOWRZLLSA-N
XLogP6.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44205720
2-[4-[4-fluoro-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 57391226
US9611232, Example 32
CID 90134544
COX inhibitor, 8
CID 11021865
3-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 57398275
3-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 57399938
2-[2-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57401720
tert-butyl (3R,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11005272
benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 15338635
(4R,5S)-3-[(E,2R)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11079493
(4S)-3-(2,2-difluoroacetyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 131856628
(3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 134863986

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one (CID 58354381) is (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one is C[C@H](OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is NFRTXEKKHLIMAN-UUOWRZLLSA-N. The full InChI is InChI=1S/C28H26F3NO4/c1-18(25(33)32-24(22-7-5-4-6-8-22)27(2,3)36-26(32)34)35-17-19-9-11-20(12-10-19)21-13-15-23(16-14-21)28(29,30)31/h4-16,18,24H,17H2,1-3H3/t18-,24-/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 497.51 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58354381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).