4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid

C35H35F6N3O5 — CID 118600379

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

4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 118600379) has the molecular formula C35H35F6N3O5 and a molecular weight of 691.67 g/mol. Its IUPAC name is 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118600379
• Molecular Formula: C35H35F6N3O5
• Molecular Weight: 691.67 g/mol
• Exact Mass: 691.25
• IUPAC Name: 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C35H35F6N3O5/c1-19-31(23-14-24(34(36,37)38)17-25(15-23)35(39,40)41)49-33(47)44(19)18-28-26(9-11-30(42-28)43-12-3-13-43)27-16-22(8-10-29(27)48-2)20-4-6-21(7-5-20)32(45)46/h8-11,14-17,19-21,31H,3-7,12-13,18H2,1-2H3,(H,45,46)/t19-,20?,21?,31-/m0/s1
• InChIKey: WXQNZVBKZORPCI-BLNIJLKGSA-N
• XLogP: 8.45
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.67
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid (CID 118600379) is 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid is COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

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

The InChIKey is WXQNZVBKZORPCI-BLNIJLKGSA-N. The full InChI is InChI=1S/C35H35F6N3O5/c1-19-31(23-14-24(34(36,37)38)17-25(15-23)35(39,40)41)49-33(47)44(19)18-28-26(9-11-30(42-28)43-12-3-13-43)27-16-22(8-10-29(27)48-2)20-4-6-21(7-5-20)32(45)46/h8-11,14-17,19-21,31H,3-7,12-13,18H2,1-2H3,(H,45,46)/t19-,20?,21?,31-/m0/s1.

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

4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 691.67 g/mol, XLogP of 8.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118600379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).