4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid

C33H31F9N2O6 — CID 59458978

About 4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid

4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid (PubChem CID 59458978) has the molecular formula C33H31F9N2O6 and a molecular weight of 722.60 g/mol. Its IUPAC name is 4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 59458978
• Molecular Formula: C33H31F9N2O6
• Molecular Weight: 722.60 g/mol
• Exact Mass: 722.20
• IUPAC Name: 4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(NCC(F)(F)F)NC(Cc1ccc(OCC2CCC(C(=O)O)CC2)cc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C33H31F9N2O6/c34-31(35,36)19-43-29(47)44-30(23-3-1-5-26(15-23)49-32(37,38)39,24-4-2-6-27(16-24)50-33(40,41)42)17-20-9-13-25(14-10-20)48-18-21-7-11-22(12-8-21)28(45)46/h1-6,9-10,13-16,21-22H,7-8,11-12,17-19H2,(H,45,46)(H2,43,44,47)
• InChIKey: LLGCJZHXKZYMLI-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.60
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid (CID 59458978) is 4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid is O=C(NCC(F)(F)F)NC(Cc1ccc(OCC2CCC(C(=O)O)CC2)cc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of 4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is LLGCJZHXKZYMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F9N2O6/c34-31(35,36)19-43-29(47)44-30(23-3-1-5-26(15-23)49-32(37,38)39,24-4-2-6-27(16-24)50-33(40,41)42)17-20-9-13-25(14-10-20)48-18-21-7-11-22(12-8-21)28(45)46/h1-6,9-10,13-16,21-22H,7-8,11-12,17-19H2,(H,45,46)(H2,43,44,47).

What are the key properties of 4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid?

4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 722.60 g/mol, XLogP of 8.10, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(2,2,2-trifluoroethylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59458978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).