3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid

C31H32F3N3O4 — CID 118600368

IUPAC3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid
SMILESCc1cc([C@H]2OC(=O)N(Cc3nc(N4CCC4)ccc3-c3cc(CCC(=O)O)ccc3C)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C31H32F3N3O4/c1-18-13-22(16-23(14-18)31(32,33)34)29-20(3)37(30(40)41-29)17-26-24(8-9-27(35-26)36-11-4-12-36)25-15-21(6-5-19(25)2)7-10-28(38)39/h5-6,8-9,13-16,20,29H,4,7,10-12,17H2,1-3H3,(H,38,39)/t20-,29-/m0/s1
InChIKeyLITNPAMJUFFPRS-WRONEBCDSA-N
MW567.61 g/mol
LogP6.69
Rot. Bonds8

About 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid

3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid (PubChem CID 118600368) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid
PubChem CID118600368
Molecular FormulaC31H32F3N3O4
Molecular Weight567.61 g/mol
Exact Mass567.23
IUPAC Name3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid
SMILESCc1cc([C@H]2OC(=O)N(Cc3nc(N4CCC4)ccc3-c3cc(CCC(=O)O)ccc3C)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C31H32F3N3O4/c1-18-13-22(16-23(14-18)31(32,33)34)29-20(3)37(30(40)41-29)17-26-24(8-9-27(35-26)36-11-4-12-36)25-15-21(6-5-19(25)2)7-10-28(38)39/h5-6,8-9,13-16,20,29H,4,7,10-12,17H2,1-3H3,(H,38,39)/t20-,29-/m0/s1
InChIKeyLITNPAMJUFFPRS-WRONEBCDSA-N
XLogP6.69
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]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-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid (CID 118600368) is 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid is Cc1cc([C@H]2OC(=O)N(Cc3nc(N4CCC4)ccc3-c3cc(CCC(=O)O)ccc3C)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid?
The InChIKey is LITNPAMJUFFPRS-WRONEBCDSA-N. The full InChI is InChI=1S/C31H32F3N3O4/c1-18-13-22(16-23(14-18)31(32,33)34)29-20(3)37(30(40)41-29)17-26-24(8-9-27(35-26)36-11-4-12-36)25-15-21(6-5-19(25)2)7-10-28(38)39/h5-6,8-9,13-16,20,29H,4,7,10-12,17H2,1-3H3,(H,38,39)/t20-,29-/m0/s1.
What are the key properties of 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid?
3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid has a molecular weight of 567.61 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 118600368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).