4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

C33H26F7N3O7S — CID 24969099

IUPAC4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(S(C)(=O)=O)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H26F7N3O7S/c1-15-7-17(29(44)45)5-6-21(15)22-11-23(27(49-3)12-25(22)34)24-13-41-30(51(4,47)48)42-26(24)14-43-16(2)28(50-31(43)46)18-8-19(32(35,36)37)10-20(9-18)33(38,39)40/h5-13,16,28H,14H2,1-4H3,(H,44,45)/t16-,28-/m0/s1
InChIKeySVXQPZXAVHITAO-OLRZCDJHSA-N
MW741.64 g/mol
LogP7.49
Rot. Bonds8

About 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 24969099) has the molecular formula C33H26F7N3O7S and a molecular weight of 741.64 g/mol. Its IUPAC name is 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID24969099
Molecular FormulaC33H26F7N3O7S
Molecular Weight741.64 g/mol
Exact Mass741.14
IUPAC Name4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(S(C)(=O)=O)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H26F7N3O7S/c1-15-7-17(29(44)45)5-6-21(15)22-11-23(27(49-3)12-25(22)34)24-13-41-30(51(4,47)48)42-26(24)14-43-16(2)28(50-31(43)46)18-8-19(32(35,36)37)10-20(9-18)33(38,39)40/h5-13,16,28H,14H2,1-4H3,(H,44,45)/t16-,28-/m0/s1
InChIKeySVXQPZXAVHITAO-OLRZCDJHSA-N
XLogP7.49
TPSA135.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.64
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (CID 24969099) is 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(S(C)(=O)=O)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is SVXQPZXAVHITAO-OLRZCDJHSA-N. The full InChI is InChI=1S/C33H26F7N3O7S/c1-15-7-17(29(44)45)5-6-21(15)22-11-23(27(49-3)12-25(22)34)24-13-41-30(51(4,47)48)42-26(24)14-43-16(2)28(50-31(43)46)18-8-19(32(35,36)37)10-20(9-18)33(38,39)40/h5-13,16,28H,14H2,1-4H3,(H,44,45)/t16-,28-/m0/s1.
What are the key properties of 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 741.64 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 24969099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).