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

C36H29F6N5O5 — CID 88581632

IUPAC4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(-n2cnc(C)c2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C36H29F6N5O5/c1-18-9-22(32(48)49)5-7-26(18)21-6-8-30(51-4)27(12-21)28-14-43-33(46-15-19(2)44-17-46)45-29(28)16-47-20(3)31(52-34(47)50)23-10-24(35(37,38)39)13-25(11-23)36(40,41)42/h5-15,17,20,31H,16H2,1-4H3,(H,48,49)/t20-,31-/m0/s1
InChIKeyZCWQFXKWJQDFNT-GEFUHLBYSA-N
MW725.65 g/mol
LogP8.44
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-(4-methylimidazol-1-yl)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-(4-methylimidazol-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 88581632) has the molecular formula C36H29F6N5O5 and a molecular weight of 725.65 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-(4-methylimidazol-1-yl)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-(4-methylimidazol-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID88581632
Molecular FormulaC36H29F6N5O5
Molecular Weight725.65 g/mol
Exact Mass725.21
IUPAC Name4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(4-methylimidazol-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(-n2cnc(C)c2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C36H29F6N5O5/c1-18-9-22(32(48)49)5-7-26(18)21-6-8-30(51-4)27(12-21)28-14-43-33(46-15-19(2)44-17-46)45-29(28)16-47-20(3)31(52-34(47)50)23-10-24(35(37,38)39)13-25(11-23)36(40,41)42/h5-15,17,20,31H,16H2,1-4H3,(H,48,49)/t20-,31-/m0/s1
InChIKeyZCWQFXKWJQDFNT-GEFUHLBYSA-N
XLogP8.44
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.65
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(4-methylimidazol-1-yl)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-(4-methylimidazol-1-yl)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-(4-methylimidazol-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 88581632) is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(4-methylimidazol-1-yl)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-(4-methylimidazol-1-yl)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-(4-methylimidazol-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(-n2cnc(C)c2)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-(4-methylimidazol-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is ZCWQFXKWJQDFNT-GEFUHLBYSA-N. The full InChI is InChI=1S/C36H29F6N5O5/c1-18-9-22(32(48)49)5-7-26(18)21-6-8-30(51-4)27(12-21)28-14-43-33(46-15-19(2)44-17-46)45-29(28)16-47-20(3)31(52-34(47)50)23-10-24(35(37,38)39)13-25(11-23)36(40,41)42/h5-15,17,20,31H,16H2,1-4H3,(H,48,49)/t20-,31-/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-(4-methylimidazol-1-yl)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-(4-methylimidazol-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 725.65 g/mol, XLogP of 8.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-methylimidazol-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 88581632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).