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

C36H32F6N4O5 — CID 164612168

IUPAC4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C36H32F6N4O5/c1-19-12-22(32(47)48)6-8-26(19)21-7-9-30(50-3)27(15-21)28-17-43-33(45-10-4-5-11-45)44-29(28)18-46-20(2)31(51-34(46)49)23-13-24(35(37,38)39)16-25(14-23)36(40,41)42/h6-9,12-17,20,31H,4-5,10-11,18H2,1-3H3,(H,47,48)/t20-,31-/m0/s1
InChIKeyOJWHQEWEOGKXNO-GEFUHLBYSA-N
MW714.66 g/mol
LogP8.55
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-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 164612168) has the molecular formula C36H32F6N4O5 and a molecular weight of 714.66 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-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID164612168
Molecular FormulaC36H32F6N4O5
Molecular Weight714.66 g/mol
Exact Mass714.23
IUPAC Name4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C36H32F6N4O5/c1-19-12-22(32(47)48)6-8-26(19)21-7-9-30(50-3)27(15-21)28-17-43-33(45-10-4-5-11-45)44-29(28)18-46-20(2)31(51-34(46)49)23-13-24(35(37,38)39)16-25(14-23)36(40,41)42/h6-9,12-17,20,31H,4-5,10-11,18H2,1-3H3,(H,47,48)/t20-,31-/m0/s1
InChIKeyOJWHQEWEOGKXNO-GEFUHLBYSA-N
XLogP8.55
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.66
LogP ≤ 58.55
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-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 164612168) is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCCC2)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-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is OJWHQEWEOGKXNO-GEFUHLBYSA-N. The full InChI is InChI=1S/C36H32F6N4O5/c1-19-12-22(32(47)48)6-8-26(19)21-7-9-30(50-3)27(15-21)28-17-43-33(45-10-4-5-11-45)44-29(28)18-46-20(2)31(51-34(46)49)23-13-24(35(37,38)39)16-25(14-23)36(40,41)42/h6-9,12-17,20,31H,4-5,10-11,18H2,1-3H3,(H,47,48)/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-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 714.66 g/mol, XLogP of 8.55, 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-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 164612168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).