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

C33H24F9N3O5 — CID 164622184

IUPAC4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H24F9N3O5/c1-15-8-18(28(46)47)4-6-22(15)17-5-7-26(49-3)23(11-17)24-13-43-29(33(40,41)42)44-25(24)14-45-16(2)27(50-30(45)48)19-9-20(31(34,35)36)12-21(10-19)32(37,38)39/h4-13,16,27H,14H2,1-3H3,(H,46,47)/t16-,27-/m0/s1
InChIKeyXZCYSNLXNFIIHF-OQRWROFFSA-N
MW713.55 g/mol
LogP8.96
Rot. Bonds7

About 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 164622184) has the molecular formula C33H24F9N3O5 and a molecular weight of 713.55 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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID164622184
Molecular FormulaC33H24F9N3O5
Molecular Weight713.55 g/mol
Exact Mass713.16
IUPAC Name4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H24F9N3O5/c1-15-8-18(28(46)47)4-6-22(15)17-5-7-26(49-3)23(11-17)24-13-43-29(33(40,41)42)44-25(24)14-45-16(2)27(50-30(45)48)19-9-20(31(34,35)36)12-21(10-19)32(37,38)39/h4-13,16,27H,14H2,1-3H3,(H,46,47)/t16-,27-/m0/s1
InChIKeyXZCYSNLXNFIIHF-OQRWROFFSA-N
XLogP8.96
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.55
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 164622184) is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)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-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is XZCYSNLXNFIIHF-OQRWROFFSA-N. The full InChI is InChI=1S/C33H24F9N3O5/c1-15-8-18(28(46)47)4-6-22(15)17-5-7-26(49-3)23(11-17)24-13-43-29(33(40,41)42)44-25(24)14-45-16(2)27(50-30(45)48)19-9-20(31(34,35)36)12-21(10-19)32(37,38)39/h4-13,16,27H,14H2,1-3H3,(H,46,47)/t16-,27-/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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 713.55 g/mol, XLogP of 8.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 164622184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).