(4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C20H19F6NO5 — CID 102172055

IUPAC(4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)OC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C20H19F6NO5/c1-9(2)13-8-31-18(30)27(13)17(29)15-12(20(24,25)26)7-14(28)32-16(15)10-3-5-11(6-4-10)19(21,22)23/h3-6,9,12-13,15-16H,7-8H2,1-2H3/t12-,13-,15+,16-/m1/s1
InChIKeyBVHYGLGYJRSHIR-LUYZLQTOSA-N
MW467.36 g/mol
LogP4.49
Rot. Bonds3

About (4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 102172055) has the molecular formula C20H19F6NO5 and a molecular weight of 467.36 g/mol. Its IUPAC name is (4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID102172055
Molecular FormulaC20H19F6NO5
Molecular Weight467.36 g/mol
Exact Mass467.12
IUPAC Name(4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)OC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C20H19F6NO5/c1-9(2)13-8-31-18(30)27(13)17(29)15-12(20(24,25)26)7-14(28)32-16(15)10-3-5-11(6-4-10)19(21,22)23/h3-6,9,12-13,15-16H,7-8H2,1-2H3/t12-,13-,15+,16-/m1/s1
InChIKeyBVHYGLGYJRSHIR-LUYZLQTOSA-N
XLogP4.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238249
ethyl (3R,4R)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate
CID 15721031
(4S)-3-[(2R,3R,4S)-6-oxo-2-phenyl-4-(trifluoromethyl)oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102172049
ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate
CID 134905124
1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 162405563
Phenmetrazine, N-(carbethoxyhexafluorobutyryl)-
CID 551163
tert-butyl (2R,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 86627406
tert-butyl (2S,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 86635998
(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylic acid
CID 87676121
tert-butyl (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 91132056
Ethyl 3-(3-butyl-2-oxo-5-phenyl-1,3-oxazolidin-5-yl)-2,2-difluoropropanoate
CID 141503471
2-O-benzyl 1-O-tert-butyl (2S)-4,4-difluoro-5-oxopyrrolidine-1,2-dicarboxylate
CID 144703236

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 102172055) is (4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)OC(=O)C[C@H]1C(F)(F)F.
What is the InChIKey of (4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is BVHYGLGYJRSHIR-LUYZLQTOSA-N. The full InChI is InChI=1S/C20H19F6NO5/c1-9(2)13-8-31-18(30)27(13)17(29)15-12(20(24,25)26)7-14(28)32-16(15)10-3-5-11(6-4-10)19(21,22)23/h3-6,9,12-13,15-16H,7-8H2,1-2H3/t12-,13-,15+,16-/m1/s1.
What are the key properties of (4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 467.36 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S,4R)-6-oxo-4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102172055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).