4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid

C28H33F6NO3 — CID 118340417

About 4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid

4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 118340417) has the molecular formula C28H33F6NO3 and a molecular weight of 545.56 g/mol. Its IUPAC name is 4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118340417
• Molecular Formula: C28H33F6NO3
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.24
• IUPAC Name: 4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid
• SMILES: CC(NCc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)C1CCC(C(=O)O)CC1
• InChI: InChI=1S/C28H33F6NO3/c1-16(18-3-5-19(6-4-18)26(36)37)35-15-17-2-12-23-20(14-17)7-13-24(25(23)28(32,33)34)38-22-10-8-21(9-11-22)27(29,30)31/h2,7,12-14,16,18-19,21-22,35H,3-6,8-11,15H2,1H3,(H,36,37)
• InChIKey: CWSLBNSITIWJKS-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid (CID 118340417) is 4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid is CC(NCc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1)C1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid?

The InChIKey is CWSLBNSITIWJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6NO3/c1-16(18-3-5-19(6-4-18)26(36)37)35-15-17-2-12-23-20(14-17)7-13-24(25(23)28(32,33)34)38-22-10-8-21(9-11-22)27(29,30)31/h2,7,12-14,16,18-19,21-22,35H,3-6,8-11,15H2,1H3,(H,36,37).

What are the key properties of 4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid?

4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 545.56 g/mol, XLogP of 7.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118340417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).