phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate

C33H26F7NO5 — CID 175340085

IUPACphenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCC(OC[C@@]1(c2ccc(F)cc2)C(O)O[C@H](c2ccccc2)N1C(=O)Oc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H26F7NO5/c1-20(22-16-24(32(35,36)37)18-25(17-22)33(38,39)40)44-19-31(23-12-14-26(34)15-13-23)29(42)46-28(21-8-4-2-5-9-21)41(31)30(43)45-27-10-6-3-7-11-27/h2-18,20,28-29,42H,19H2,1H3/t20?,28-,29?,31-/m1/s1
InChIKeyOYESHYVUNNFXIA-GSNRGFOPSA-N
MW649.56 g/mol
LogP8.38
Rot. Bonds7

About phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate

phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 175340085) has the molecular formula C33H26F7NO5 and a molecular weight of 649.56 g/mol. Its IUPAC name is phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namephenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID175340085
Molecular FormulaC33H26F7NO5
Molecular Weight649.56 g/mol
Exact Mass649.17
IUPAC Namephenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCC(OC[C@@]1(c2ccc(F)cc2)C(O)O[C@H](c2ccccc2)N1C(=O)Oc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H26F7NO5/c1-20(22-16-24(32(35,36)37)18-25(17-22)33(38,39)40)44-19-31(23-12-14-26(34)15-13-23)29(42)46-28(21-8-4-2-5-9-21)41(31)30(43)45-27-10-6-3-7-11-27/h2-18,20,28-29,42H,19H2,1H3/t20?,28-,29?,31-/m1/s1
InChIKeyOYESHYVUNNFXIA-GSNRGFOPSA-N
XLogP8.38
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.56
LogP ≤ 58.38
H-Bond Donors ≤ 51
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 (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 89091024
(4S,5S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-ethyl-5-hydroxy-4-phenylimidazolidin-2-one
CID 59904908
2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 20774493
(3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine
CID 15941490
1-amino-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-phenylcyclobutane-1-carboxamide
CID 20774460
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
N-[(3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-3-yl]acetamide
CID 58633867
1-amino-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-4-phenylcyclohexane-1-carboxamide
CID 23574747
(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1,3-dihydropyridin-2-one
CID 91432028
2-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-2-yl]ethyl N-methylcarbamate
CID 89167421

Frequently Asked Questions

What is the IUPAC name of phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 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) is phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate is CC(OC[C@@]1(c2ccc(F)cc2)C(O)O[C@H](c2ccccc2)N1C(=O)Oc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is OYESHYVUNNFXIA-GSNRGFOPSA-N. The full InChI is InChI=1S/C33H26F7NO5/c1-20(22-16-24(32(35,36)37)18-25(17-22)33(38,39)40)44-19-31(23-12-14-26(34)15-13-23)29(42)46-28(21-8-4-2-5-9-21)41(31)30(43)45-27-10-6-3-7-11-27/h2-18,20,28-29,42H,19H2,1H3/t20?,28-,29?,31-/m1/s1.
What are the key properties of phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate?
phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 649.56 g/mol, XLogP of 8.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R,4S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-(4-fluorophenyl)-5-hydroxy-2-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 175340085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).