2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid

C32H38F6N4O3 — CID 59658006

About 2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid

2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid (PubChem CID 59658006) has the molecular formula C32H38F6N4O3 and a molecular weight of 640.67 g/mol. Its IUPAC name is 2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
• PubChem CID: 59658006
• Molecular Formula: C32H38F6N4O3
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.28
• IUPAC Name: 2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
• SMILES: CCN(CC1CCC(CC(=O)O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1noc(C)n1
• InChI: InChI=1S/C32H38F6N4O3/c1-5-41(16-23-8-6-22(7-9-23)14-29(43)44)28-12-20(3)27(32(36,37)38)15-25(28)18-42(30-39-21(4)45-40-30)17-24-10-19(2)11-26(13-24)31(33,34)35/h10-13,15,22-23H,5-9,14,16-18H2,1-4H3,(H,43,44)
• InChIKey: REOJCAMWXUSQPK-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid (CID 59658006) is 2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid is CCN(CC1CCC(CC(=O)O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1noc(C)n1.

What is the InChIKey of 2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?

The InChIKey is REOJCAMWXUSQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F6N4O3/c1-5-41(16-23-8-6-22(7-9-23)14-29(43)44)28-12-20(3)27(32(36,37)38)15-25(28)18-42(30-39-21(4)45-40-30)17-24-10-19(2)11-26(13-24)31(33,34)35/h10-13,15,22-23H,5-9,14,16-18H2,1-4H3,(H,43,44).

What are the key properties of 2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?

2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid has a molecular weight of 640.67 g/mol, XLogP of 8.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[N-ethyl-5-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 59658006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).