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

C34H33F7N4O5 — CID 118601042

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

4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 118601042) has the molecular formula C34H33F7N4O5 and a molecular weight of 710.65 g/mol. Its IUPAC name is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118601042
• Molecular Formula: C34H33F7N4O5
• Molecular Weight: 710.65 g/mol
• Exact Mass: 710.23
• IUPAC Name: 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C34H33F7N4O5/c1-17-29(21-9-22(33(36,37)38)12-23(10-21)34(39,40)41)50-32(48)45(17)16-27-26(13-42-31(43-27)44-14-24(35)15-44)25-11-20(7-8-28(25)49-2)18-3-5-19(6-4-18)30(46)47/h7-13,17-19,24,29H,3-6,14-16H2,1-2H3,(H,46,47)/t17-,18?,19?,29-/m0/s1
• InChIKey: BTSYADHOLAQRRD-RBTXUDIHSA-N
• XLogP: 7.79
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.65
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid (CID 118601042) is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid is COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1cnc(N2CC(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 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid?

The InChIKey is BTSYADHOLAQRRD-RBTXUDIHSA-N. The full InChI is InChI=1S/C34H33F7N4O5/c1-17-29(21-9-22(33(36,37)38)12-23(10-21)34(39,40)41)50-32(48)45(17)16-27-26(13-42-31(43-27)44-14-24(35)15-44)25-11-20(7-8-28(25)49-2)18-3-5-19(6-4-18)30(46)47/h7-13,17-19,24,29H,3-6,14-16H2,1-2H3,(H,46,47)/t17-,18?,19?,29-/m0/s1.

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

4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 710.65 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118601042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).