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

C34H30F3NO4 — CID 58355891

IUPAC3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cccc(-c4ccc(C(=O)O)cc4C)c3)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C34H30F3NO4/c1-19-8-10-30(24-7-5-6-23(16-24)29-11-9-25(32(39)40)15-21(29)3)27(12-19)18-38-22(4)31(42-33(38)41)26-13-20(2)14-28(17-26)34(35,36)37/h5-17,22,31H,18H2,1-4H3,(H,39,40)/t22-,31-/m0/s1
InChIKeyBQHODZGVICNTCK-UGDMGKLASA-N
MW573.61 g/mol
LogP8.74
Rot. Bonds6

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

3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid (PubChem CID 58355891) has the molecular formula C34H30F3NO4 and a molecular weight of 573.61 g/mol. Its IUPAC name is 3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
PubChem CID58355891
Molecular FormulaC34H30F3NO4
Molecular Weight573.61 g/mol
Exact Mass573.21
IUPAC Name3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cccc(-c4ccc(C(=O)O)cc4C)c3)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C34H30F3NO4/c1-19-8-10-30(24-7-5-6-23(16-24)29-11-9-25(32(39)40)15-21(29)3)27(12-19)18-38-22(4)31(42-33(38)41)26-13-20(2)14-28(17-26)34(35,36)37/h5-17,22,31H,18H2,1-4H3,(H,39,40)/t22-,31-/m0/s1
InChIKeyBQHODZGVICNTCK-UGDMGKLASA-N
XLogP8.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010573
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010576
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''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-chloro-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 57704777
4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526289
4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526291
CID 71526379
CID 71526379
4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526636
4-[5-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 89522263
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
4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-fluorophenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 164620305
4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3,5-dimethylbenzoic acid
CID 164622666

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid?
The IUPAC name of 3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid (CID 58355891) is 3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid is Cc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cccc(-c4ccc(C(=O)O)cc4C)c3)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid?
The InChIKey is BQHODZGVICNTCK-UGDMGKLASA-N. The full InChI is InChI=1S/C34H30F3NO4/c1-19-8-10-30(24-7-5-6-23(16-24)29-11-9-25(32(39)40)15-21(29)3)27(12-19)18-38-22(4)31(42-33(38)41)26-13-20(2)14-28(17-26)34(35,36)37/h5-17,22,31H,18H2,1-4H3,(H,39,40)/t22-,31-/m0/s1.
What are the key properties of 3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid?
3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid has a molecular weight of 573.61 g/mol, XLogP of 8.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid is sourced from PubChem (CID 58355891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).