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

C34H27F8N3O5 — CID 164618427

IUPAC4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(C)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H27F8N3O5/c1-16-9-19(29(46)47)5-7-23(16)18-6-8-27(49-4)24(12-18)25-14-43-30(32(3,35)36)44-26(25)15-45-17(2)28(50-31(45)48)20-10-21(33(37,38)39)13-22(11-20)34(40,41)42/h5-14,17,28H,15H2,1-4H3,(H,46,47)/t17-,28-/m0/s1
InChIKeyPVJFEMOFUSWWNZ-HPGBDJQBSA-N
MW709.59 g/mol
LogP9.06
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-(1,1-difluoroethyl)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-(1,1-difluoroethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 164618427) has the molecular formula C34H27F8N3O5 and a molecular weight of 709.59 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-(1,1-difluoroethyl)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-(1,1-difluoroethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID164618427
Molecular FormulaC34H27F8N3O5
Molecular Weight709.59 g/mol
Exact Mass709.18
IUPAC Name4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(C)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H27F8N3O5/c1-16-9-19(29(46)47)5-7-23(16)18-6-8-27(49-4)24(12-18)25-14-43-30(32(3,35)36)44-26(25)15-45-17(2)28(50-31(45)48)20-10-21(33(37,38)39)13-22(11-20)34(40,41)42/h5-14,17,28H,15H2,1-4H3,(H,46,47)/t17-,28-/m0/s1
InChIKeyPVJFEMOFUSWWNZ-HPGBDJQBSA-N
XLogP9.06
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.59
LogP ≤ 59.06
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-(1,1-difluoroethyl)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-(1,1-difluoroethyl)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-(1,1-difluoroethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 164618427) is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(1,1-difluoroethyl)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-(1,1-difluoroethyl)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-(1,1-difluoroethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(C)(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-(1,1-difluoroethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is PVJFEMOFUSWWNZ-HPGBDJQBSA-N. The full InChI is InChI=1S/C34H27F8N3O5/c1-16-9-19(29(46)47)5-7-23(16)18-6-8-27(49-4)24(12-18)25-14-43-30(32(3,35)36)44-26(25)15-45-17(2)28(50-31(45)48)20-10-21(33(37,38)39)13-22(11-20)34(40,41)42/h5-14,17,28H,15H2,1-4H3,(H,46,47)/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-(1,1-difluoroethyl)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-(1,1-difluoroethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 709.59 g/mol, XLogP of 9.06, 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-(1,1-difluoroethyl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 164618427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).