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

C32H29F8N3O5 — CID 56971379

IUPAC3-[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
SMILESCOc1ccc(CCC(=O)O)cc1-c1c(C)cc(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/C32H29F8N3O5/c1-16-8-25(42-14-30(33,34)15-42)41-23(27(16)22-9-18(5-7-26(44)45)4-6-24(22)47-3)13-43-17(2)28(48-29(43)46)19-10-20(31(35,36)37)12-21(11-19)32(38,39)40/h4,6,8-12,17,28H,5,7,13-15H2,1-3H3,(H,44,45)/t17-,28-/m0/s1
InChIKeyUAOYCGSTFHBXGE-HPGBDJQBSA-N
MW687.58 g/mol
LogP7.66
Rot. Bonds9

About 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

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 (PubChem CID 56971379) has the molecular formula C32H29F8N3O5 and a molecular weight of 687.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID56971379
Molecular FormulaC32H29F8N3O5
Molecular Weight687.58 g/mol
Exact Mass687.20
IUPAC Name3-[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
SMILESCOc1ccc(CCC(=O)O)cc1-c1c(C)cc(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/C32H29F8N3O5/c1-16-8-25(42-14-30(33,34)15-42)41-23(27(16)22-9-18(5-7-26(44)45)4-6-24(22)47-3)13-43-17(2)28(48-29(43)46)19-10-20(31(35,36)37)12-21(11-19)32(38,39)40/h4,6,8-12,17,28H,5,7,13-15H2,1-3H3,(H,44,45)/t17-,28-/m0/s1
InChIKeyUAOYCGSTFHBXGE-HPGBDJQBSA-N
XLogP7.66
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.58
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCC(=O)O)cc1-c1c(C)cc(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 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?
The InChIKey is UAOYCGSTFHBXGE-HPGBDJQBSA-N. The full InChI is InChI=1S/C32H29F8N3O5/c1-16-8-25(42-14-30(33,34)15-42)41-23(27(16)22-9-18(5-7-26(44)45)4-6-24(22)47-3)13-43-17(2)28(48-29(43)46)19-10-20(31(35,36)37)12-21(11-19)32(38,39)40/h4,6,8-12,17,28H,5,7,13-15H2,1-3H3,(H,44,45)/t17-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 687.58 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56971379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).