2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid

C32H37F4N5O5 — CID 118882838

About 2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid

2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid (PubChem CID 118882838) has the molecular formula C32H37F4N5O5 and a molecular weight of 647.67 g/mol. Its IUPAC name is 2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid
• PubChem CID: 118882838
• Molecular Formula: C32H37F4N5O5
• Molecular Weight: 647.67 g/mol
• Exact Mass: 647.27
• IUPAC Name: 2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid
• SMILES: Cc1noc(C)c1-c1cnc(N(C)CC2CCC(CC(=O)O)CC2)c(CN2C(=O)OC(c3cc(CF)cc(C(F)(F)F)c3)[C@@H]2C)n1
• InChI: InChI=1S/C32H37F4N5O5/c1-17-28(19(3)46-39-17)25-14-37-30(40(4)15-21-7-5-20(6-8-21)11-27(42)43)26(38-25)16-41-18(2)29(45-31(41)44)23-9-22(13-33)10-24(12-23)32(34,35)36/h9-10,12,14,18,20-21,29H,5-8,11,13,15-16H2,1-4H3,(H,42,43)/t18-,20?,21?,29?/m0/s1
• InChIKey: FBPJTQPJNRKYMM-KDCJDEEHSA-N
• XLogP: 7.04
• TPSA: 121.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.67
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid (CID 118882838) is 2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid is Cc1noc(C)c1-c1cnc(N(C)CC2CCC(CC(=O)O)CC2)c(CN2C(=O)OC(c3cc(CF)cc(C(F)(F)F)c3)[C@@H]2C)n1.

What is the InChIKey of 2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid?

The InChIKey is FBPJTQPJNRKYMM-KDCJDEEHSA-N. The full InChI is InChI=1S/C32H37F4N5O5/c1-17-28(19(3)46-39-17)25-14-37-30(40(4)15-21-7-5-20(6-8-21)11-27(42)43)26(38-25)16-41-18(2)29(45-31(41)44)23-9-22(13-33)10-24(12-23)32(34,35)36/h9-10,12,14,18,20-21,29H,5-8,11,13,15-16H2,1-4H3,(H,42,43)/t18-,20?,21?,29?/m0/s1.

What are the key properties of 2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid?

2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 647.67 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 118882838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).