benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate

C34H27F6NO5 — CID 89091024

IUPACbenzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)C(=O)OC(c2ccccc2)N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H27F6NO5/c1-22(25-17-27(33(35,36)37)19-28(18-25)34(38,39)40)45-21-32(26-15-9-4-10-16-26)30(42)46-29(24-13-7-3-8-14-24)41(32)31(43)44-20-23-11-5-2-6-12-23/h2-19,22,29H,20-21H2,1H3/t22-,29?,32-/m1/s1
InChIKeyONRYCBHEXIXNBB-OBPVRXLWSA-N
MW643.58 g/mol
LogP8.59
Rot. Bonds8

About benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 89091024) has the molecular formula C34H27F6NO5 and a molecular weight of 643.58 g/mol. Its IUPAC name is benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
PubChem CID89091024
Molecular FormulaC34H27F6NO5
Molecular Weight643.58 g/mol
Exact Mass643.18
IUPAC Namebenzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)C(=O)OC(c2ccccc2)N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H27F6NO5/c1-22(25-17-27(33(35,36)37)19-28(18-25)34(38,39)40)45-21-32(26-15-9-4-10-16-26)30(42)46-29(24-13-7-3-8-14-24)41(32)31(43)44-20-23-11-5-2-6-12-23/h2-19,22,29H,20-21H2,1H3/t22-,29?,32-/m1/s1
InChIKeyONRYCBHEXIXNBB-OBPVRXLWSA-N
XLogP8.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.58
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 89091108
benzyl 5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-3a,6,7,7a-tetrahydro-3H-[1,3]oxazolo[4,5-b]pyridine-4-carboxylate
CID 162569068
benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate
CID 89203552
(4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one
CID 59904908
benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 135001632
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-3-phosphanyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 89279403
benzyl 5-acetyl-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 173472386
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 58701975
benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 140762763
benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 156678944
phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 175340085
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-methylidene-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate;methane
CID 159489839

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate (CID 89091024) is benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)C(=O)OC(c2ccccc2)N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ONRYCBHEXIXNBB-OBPVRXLWSA-N. The full InChI is InChI=1S/C34H27F6NO5/c1-22(25-17-27(33(35,36)37)19-28(18-25)34(38,39)40)45-21-32(26-15-9-4-10-16-26)30(42)46-29(24-13-7-3-8-14-24)41(32)31(43)44-20-23-11-5-2-6-12-23/h2-19,22,29H,20-21H2,1H3/t22-,29?,32-/m1/s1.
What are the key properties of benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 643.58 g/mol, XLogP of 8.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 89091024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).