2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid

C35H35F6N5O4 — CID 85471737

About 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid

2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid (PubChem CID 85471737) has the molecular formula C35H35F6N5O4 and a molecular weight of 703.68 g/mol. Its IUPAC name is 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
• PubChem CID: 85471737
• Molecular Formula: C35H35F6N5O4
• Molecular Weight: 703.68 g/mol
• Exact Mass: 703.26
• IUPAC Name: 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
• SMILES: CCN(CC1CCC(CC(=O)O)CC1)c1ncc(-c2ccc(C#N)cc2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C35H35F6N5O4/c1-3-45(18-23-6-4-21(5-7-23)12-30(47)48)32-29(44-28(17-43-32)24-10-8-22(16-42)9-11-24)19-46-20(2)31(50-33(46)49)25-13-26(34(36,37)38)15-27(14-25)35(39,40)41/h8-11,13-15,17,20-21,23,31H,3-7,12,18-19H2,1-2H3,(H,47,48)/t20-,21?,23?,31-/m0/s1
• InChIKey: OHUKLOHRSYGPLN-XCIFXPBWSA-N
• XLogP: 8.24
• TPSA: 119.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.68
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid (CID 85471737) is 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid is CCN(CC1CCC(CC(=O)O)CC1)c1ncc(-c2ccc(C#N)cc2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid?

The InChIKey is OHUKLOHRSYGPLN-XCIFXPBWSA-N. The full InChI is InChI=1S/C35H35F6N5O4/c1-3-45(18-23-6-4-21(5-7-23)12-30(47)48)32-29(44-28(17-43-32)24-10-8-22(16-42)9-11-24)19-46-20(2)31(50-33(46)49)25-13-26(34(36,37)38)15-27(14-25)35(39,40)41/h8-11,13-15,17,20-21,23,31H,3-7,12,18-19H2,1-2H3,(H,47,48)/t20-,21?,23?,31-/m0/s1.

What are the key properties of 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid?

2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 703.68 g/mol, XLogP of 8.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 85471737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).