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

C33H27F6N3O6 — CID 164628775

IUPAC4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIInChI=1S/C33H27F6N3O6/c1-16-9-19(29(43)44)5-7-23(16)18-6-8-27(46-3)24(12-18)25-14-40-30(47-4)41-26(25)15-42-17(2)28(48-31(42)45)20-10-21(32(34,35)36)13-22(11-20)33(37,38)39/h5-14,17,28H,15H2,1-4H3,(H,43,44)/t17-,28-/m0/s1
InChIKeyLSQOLRUKRIEHLA-HPGBDJQBSA-N
MW675.58 g/mol
LogP7.95
Rot. Bonds8

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

4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 164628775) has the molecular formula C33H27F6N3O6 and a molecular weight of 675.58 g/mol. Its IUPAC name is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID164628775
Molecular FormulaC33H27F6N3O6
Molecular Weight675.58 g/mol
Exact Mass675.18
IUPAC Name4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIInChI=1S/C33H27F6N3O6/c1-16-9-19(29(43)44)5-7-23(16)18-6-8-27(46-3)24(12-18)25-14-40-30(47-4)41-26(25)15-42-17(2)28(48-31(42)45)20-10-21(32(34,35)36)13-22(11-20)33(37,38)39/h5-14,17,28H,15H2,1-4H3,(H,43,44)/t17-,28-/m0/s1
InChIKeyLSQOLRUKRIEHLA-HPGBDJQBSA-N
XLogP7.95
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.58
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 164628775) is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ncc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1.
What is the InChIKey of 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is LSQOLRUKRIEHLA-HPGBDJQBSA-N. The full InChI is InChI=1S/C33H27F6N3O6/c1-16-9-19(29(43)44)5-7-23(16)18-6-8-27(46-3)24(12-18)25-14-40-30(47-4)41-26(25)15-42-17(2)28(48-31(42)45)20-10-21(32(34,35)36)13-22(11-20)33(37,38)39/h5-14,17,28H,15H2,1-4H3,(H,43,44)/t17-,28-/m0/s1.
What are the key properties of 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 675.58 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methoxypyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 164628775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).