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

C34H29F6N3O5 — CID 164614900

IUPAC4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-ethylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCCc1ncc(-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/C34H29F6N3O5/c1-5-29-41-15-26(25-13-19(7-9-28(25)47-4)24-8-6-20(31(44)45)10-17(24)2)27(42-29)16-43-18(3)30(48-32(43)46)21-11-22(33(35,36)37)14-23(12-21)34(38,39)40/h6-15,18,30H,5,16H2,1-4H3,(H,44,45)/t18-,30-/m0/s1
InChIKeyGESRUFGLSOLJIG-PBYQXAPXSA-N
MW673.61 g/mol
LogP8.51
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-ethylpyrimidin-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-ethylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 164614900) has the molecular formula C34H29F6N3O5 and a molecular weight of 673.61 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-ethylpyrimidin-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-ethylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID164614900
Molecular FormulaC34H29F6N3O5
Molecular Weight673.61 g/mol
Exact Mass673.20
IUPAC Name4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-ethylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCCc1ncc(-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/C34H29F6N3O5/c1-5-29-41-15-26(25-13-19(7-9-28(25)47-4)24-8-6-20(31(44)45)10-17(24)2)27(42-29)16-43-18(3)30(48-32(43)46)21-11-22(33(35,36)37)14-23(12-21)34(38,39)40/h6-15,18,30H,5,16H2,1-4H3,(H,44,45)/t18-,30-/m0/s1
InChIKeyGESRUFGLSOLJIG-PBYQXAPXSA-N
XLogP8.51
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.61
LogP ≤ 58.51
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-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 164614900) is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is CCc1ncc(-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-ethylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is GESRUFGLSOLJIG-PBYQXAPXSA-N. The full InChI is InChI=1S/C34H29F6N3O5/c1-5-29-41-15-26(25-13-19(7-9-28(25)47-4)24-8-6-20(31(44)45)10-17(24)2)27(42-29)16-43-18(3)30(48-32(43)46)21-11-22(33(35,36)37)14-23(12-21)34(38,39)40/h6-15,18,30H,5,16H2,1-4H3,(H,44,45)/t18-,30-/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-ethylpyrimidin-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-ethylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 673.61 g/mol, XLogP of 8.51, 8 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-ethylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 164614900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).