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

C35H27F9N4O5 — CID 88581438

IUPAC4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H27F9N4O5/c1-16-6-18(30(49)50)4-5-22(16)23-10-24(28(52-3)11-26(23)36)25-12-45-31(47-14-33(37,38)15-47)46-27(25)13-48-17(2)29(53-32(48)51)19-7-20(34(39,40)41)9-21(8-19)35(42,43)44/h4-12,17,29H,13-15H2,1-3H3,(H,49,50)/t17-,29-/m0/s1
InChIKeyAUOXUMOMKOLUCC-ADKRDUOOSA-N
MW754.61 g/mol
LogP8.54
Rot. Bonds8

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

4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 88581438) has the molecular formula C35H27F9N4O5 and a molecular weight of 754.61 g/mol. Its IUPAC name is 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID88581438
Molecular FormulaC35H27F9N4O5
Molecular Weight754.61 g/mol
Exact Mass754.18
IUPAC Name4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H27F9N4O5/c1-16-6-18(30(49)50)4-5-22(16)23-10-24(28(52-3)11-26(23)36)25-12-45-31(47-14-33(37,38)15-47)46-27(25)13-48-17(2)29(53-32(48)51)19-7-20(34(39,40)41)9-21(8-19)35(42,43)44/h4-12,17,29H,13-15H2,1-3H3,(H,49,50)/t17-,29-/m0/s1
InChIKeyAUOXUMOMKOLUCC-ADKRDUOOSA-N
XLogP8.54
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.61
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (CID 88581438) is 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)(F)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-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is AUOXUMOMKOLUCC-ADKRDUOOSA-N. The full InChI is InChI=1S/C35H27F9N4O5/c1-16-6-18(30(49)50)4-5-22(16)23-10-24(28(52-3)11-26(23)36)25-12-45-31(47-14-33(37,38)15-47)46-27(25)13-48-17(2)29(53-32(48)51)19-7-20(34(39,40)41)9-21(8-19)35(42,43)44/h4-12,17,29H,13-15H2,1-3H3,(H,49,50)/t17-,29-/m0/s1.
What are the key properties of 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 754.61 g/mol, XLogP of 8.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 88581438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).