2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid

C33H32F3N5O5 — CID 118600404

IUPAC2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid
SMILESCOc1ccc(-c2ncc(C(=O)O)n2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H32F3N5O5/c1-18-12-21(14-22(13-18)33(34,35)36)29-19(2)41(32(44)46-29)17-25-23(7-9-28(38-25)40-10-5-11-40)24-15-20(6-8-27(24)45-4)30-37-16-26(31(42)43)39(30)3/h6-9,12-16,19,29H,5,10-11,17H2,1-4H3,(H,42,43)/t19-,29-/m0/s1
InChIKeyRWQOPJUCWHTCIY-SLQAJWMNSA-N
MW635.64 g/mol
LogP6.48
Rot. Bonds8

About 2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid

2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid (PubChem CID 118600404) has the molecular formula C33H32F3N5O5 and a molecular weight of 635.64 g/mol. Its IUPAC name is 2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid
PubChem CID118600404
Molecular FormulaC33H32F3N5O5
Molecular Weight635.64 g/mol
Exact Mass635.24
IUPAC Name2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid
SMILESCOc1ccc(-c2ncc(C(=O)O)n2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H32F3N5O5/c1-18-12-21(14-22(13-18)33(34,35)36)29-19(2)41(32(44)46-29)17-25-23(7-9-28(38-25)40-10-5-11-40)24-15-20(6-8-27(24)45-4)30-37-16-26(31(42)43)39(30)3/h6-9,12-16,19,29H,5,10-11,17H2,1-4H3,(H,42,43)/t19-,29-/m0/s1
InChIKeyRWQOPJUCWHTCIY-SLQAJWMNSA-N
XLogP6.48
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.64
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid (CID 118600404) is 2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid is COc1ccc(-c2ncc(C(=O)O)n2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid?
The InChIKey is RWQOPJUCWHTCIY-SLQAJWMNSA-N. The full InChI is InChI=1S/C33H32F3N5O5/c1-18-12-21(14-22(13-18)33(34,35)36)29-19(2)41(32(44)46-29)17-25-23(7-9-28(38-25)40-10-5-11-40)24-15-20(6-8-27(24)45-4)30-37-16-26(31(42)43)39(30)3/h6-9,12-16,19,29H,5,10-11,17H2,1-4H3,(H,42,43)/t19-,29-/m0/s1.
What are the key properties of 2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid?
2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 635.64 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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-methoxyphenyl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 118600404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).