2-[3-[6-(azetidin-1-yl)-2-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylimidazole-4-carboxylic acid

C34H33F6N5O5 — CID 123342161

About 2-[3-[6-(azetidin-1-yl)-2-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylimidazole-4-carboxylic acid

2-[3-[6-(azetidin-1-yl)-2-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylimidazole-4-carboxylic acid (PubChem CID 123342161) has the molecular formula C34H33F6N5O5 and a molecular weight of 705.66 g/mol. Its IUPAC name is 2-[3-[6-(azetidin-1-yl)-2-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[6-(azetidin-1-yl)-2-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylimidazole-4-carboxylic acid
• PubChem CID: 123342161
• Molecular Formula: C34H33F6N5O5
• Molecular Weight: 705.66 g/mol
• Exact Mass: 705.24
• IUPAC Name: 2-[3-[6-(azetidin-1-yl)-2-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylimidazole-4-carboxylic acid
• SMILES: COc1ccc(-c2ncc(C(=O)O)n2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)OC(C2(C)C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C1C
• InChI: InChI=1S/C34H33F6N5O5/c1-18-28(32(2)14-20(33(35,36)37)13-21(15-32)34(38,39)40)50-31(48)45(18)17-24-22(7-9-27(42-24)44-10-5-11-44)23-12-19(6-8-26(23)49-4)29-41-16-25(30(46)47)43(29)3/h6-9,12-14,16,18,28H,5,10-11,15,17H2,1-4H3,(H,46,47)
• InChIKey: QASCGAQIJPVFKP-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.66
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(azetidin-1-yl)-2-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylimidazole-4-carboxylic acid (CID 123342161) is 2-[3-[6-(azetidin-1-yl)-2-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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)OC(C2(C)C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C1C.

What is the InChIKey of 2-[3-[6-(azetidin-1-yl)-2-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylimidazole-4-carboxylic acid?

The InChIKey is QASCGAQIJPVFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F6N5O5/c1-18-28(32(2)14-20(33(35,36)37)13-21(15-32)34(38,39)40)50-31(48)45(18)17-24-22(7-9-27(42-24)44-10-5-11-44)23-12-19(6-8-26(23)49-4)29-41-16-25(30(46)47)43(29)3/h6-9,12-14,16,18,28H,5,10-11,15,17H2,1-4H3,(H,46,47).

What are the key properties of 2-[3-[6-(azetidin-1-yl)-2-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylimidazole-4-carboxylic acid?

2-[3-[6-(azetidin-1-yl)-2-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 705.66 g/mol, XLogP of 7.16, 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-[[4-methyl-5-[1-methyl-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 123342161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).