2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid

C34H26F9NO5 — CID 162554258

IUPAC2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid
SMILESCOc1ccc(-c2ccccc2C(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN1C(O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H26F9NO5/c1-17-29(19-11-22(33(38,39)40)15-23(12-19)34(41,42)43)49-31(47)44(17)16-20-13-21(32(35,36)37)8-9-25(20)27-14-18(7-10-28(27)48-2)24-5-3-4-6-26(24)30(45)46/h3-15,17,29,31,47H,16H2,1-2H3,(H,45,46)/t17-,29-,31?/m0/s1
InChIKeyZSSOVVRBVQNGKK-JFNICZPASA-N
MW699.57 g/mol
LogP9.02
Rot. Bonds7

About 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid

2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid (PubChem CID 162554258) has the molecular formula C34H26F9NO5 and a molecular weight of 699.57 g/mol. Its IUPAC name is 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid
PubChem CID162554258
Molecular FormulaC34H26F9NO5
Molecular Weight699.57 g/mol
Exact Mass699.17
IUPAC Name2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid
SMILESCOc1ccc(-c2ccccc2C(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN1C(O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H26F9NO5/c1-17-29(19-11-22(33(38,39)40)15-23(12-19)34(41,42)43)49-31(47)44(17)16-20-13-21(32(35,36)37)8-9-25(20)27-14-18(7-10-28(27)48-2)24-5-3-4-6-26(24)30(45)46/h3-15,17,29,31,47H,16H2,1-2H3,(H,45,46)/t17-,29-,31?/m0/s1
InChIKeyZSSOVVRBVQNGKK-JFNICZPASA-N
XLogP9.02
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.57
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid?
The IUPAC name of 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid (CID 162554258) is 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid.
What is the SMILES notation for 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid?
The canonical SMILES for 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid is COc1ccc(-c2ccccc2C(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN1C(O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid?
The InChIKey is ZSSOVVRBVQNGKK-JFNICZPASA-N. The full InChI is InChI=1S/C34H26F9NO5/c1-17-29(19-11-22(33(38,39)40)15-23(12-19)34(41,42)43)49-31(47)44(17)16-20-13-21(32(35,36)37)8-9-25(20)27-14-18(7-10-28(27)48-2)24-5-3-4-6-26(24)30(45)46/h3-15,17,29,31,47H,16H2,1-2H3,(H,45,46)/t17-,29-,31?/m0/s1.
What are the key properties of 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid?
2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid has a molecular weight of 699.57 g/mol, XLogP of 9.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]benzoic acid is sourced from PubChem (CID 162554258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).