4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid

C36H30F8N4O5 — CID 123597122

IUPAC4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
SMILESCOc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)(F)C2)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C36H30F8N4O5/c1-17-5-21(32(49)50)6-18(2)29(17)22-9-26(31(52-4)46-12-22)27-13-45-28(47-15-34(37,38)16-47)10-23(27)14-48-19(3)30(53-33(48)51)20-7-24(35(39,40)41)11-25(8-20)36(42,43)44/h5-13,19,30H,14-16H2,1-4H3,(H,49,50)
InChIKeyPLCVOHQQUSDRQE-UHFFFAOYSA-N
MW750.64 g/mol
LogP8.71
Rot. Bonds8

About 4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid

4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (PubChem CID 123597122) has the molecular formula C36H30F8N4O5 and a molecular weight of 750.64 g/mol. Its IUPAC name is 4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
PubChem CID123597122
Molecular FormulaC36H30F8N4O5
Molecular Weight750.64 g/mol
Exact Mass750.21
IUPAC Name4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
SMILESCOc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)(F)C2)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C36H30F8N4O5/c1-17-5-21(32(49)50)6-18(2)29(17)22-9-26(31(52-4)46-12-22)27-13-45-28(47-15-34(37,38)16-47)10-23(27)14-48-19(3)30(53-33(48)51)20-7-24(35(39,40)41)11-25(8-20)36(42,43)44/h5-13,19,30H,14-16H2,1-4H3,(H,49,50)
InChIKeyPLCVOHQQUSDRQE-UHFFFAOYSA-N
XLogP8.71
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.64
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid with MolForge

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Related Compounds

4-[5-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 118028866
methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoate
CID 90009151
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123672088
4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 130180355
4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 118028868
3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-4-methyl-3-pyridinyl]-4-methoxyphenyl]propanoic acid
CID 56971379
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123612820
5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid
CID 118600477
4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid
CID 162565926
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 71812193
(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118028820
4-[3-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 143505564

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (CID 123597122) is 4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)(F)C2)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.
What is the InChIKey of 4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?
The InChIKey is PLCVOHQQUSDRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F8N4O5/c1-17-5-21(32(49)50)6-18(2)29(17)22-9-26(31(52-4)46-12-22)27-13-45-28(47-15-34(37,38)16-47)10-23(27)14-48-19(3)30(53-33(48)51)20-7-24(35(39,40)41)11-25(8-20)36(42,43)44/h5-13,19,30H,14-16H2,1-4H3,(H,49,50).
What are the key properties of 4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?
4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid has a molecular weight of 750.64 g/mol, XLogP of 8.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 123597122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).