2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid

C28H33F6NO3 — CID 134292462

About 2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid

2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid (PubChem CID 134292462) has the molecular formula C28H33F6NO3 and a molecular weight of 545.56 g/mol. Its IUPAC name is 2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid
• PubChem CID: 134292462
• Molecular Formula: C28H33F6NO3
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.24
• IUPAC Name: 2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid
• SMILES: CC(N[C@H]1C[C@@H](CC(=O)O)C1(C)C)c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1
• InChI: InChI=1S/C28H33F6NO3/c1-15(35-23-13-19(14-24(36)37)26(23,2)3)17-5-4-16-6-11-22(25(21(16)12-17)28(32,33)34)38-20-9-7-18(8-10-20)27(29,30)31/h4-6,11-12,15,18-20,23,35H,7-10,13-14H2,1-3H3,(H,36,37)/t15?,18?,19-,20?,23-/m0/s1
• InChIKey: QPEAWEDUOWAHGV-AXXXFQJVSA-N
• XLogP: 7.90
• 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	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid?

The IUPAC name of 2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid (CID 134292462) is 2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid.

What is the SMILES notation for 2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid?

The canonical SMILES for 2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid is CC(N[C@H]1C[C@@H](CC(=O)O)C1(C)C)c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1.

What is the InChIKey of 2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid?

The InChIKey is QPEAWEDUOWAHGV-AXXXFQJVSA-N. The full InChI is InChI=1S/C28H33F6NO3/c1-15(35-23-13-19(14-24(36)37)26(23,2)3)17-5-4-16-6-11-22(25(21(16)12-17)28(32,33)34)38-20-9-7-18(8-10-20)27(29,30)31/h4-6,11-12,15,18-20,23,35H,7-10,13-14H2,1-3H3,(H,36,37)/t15?,18?,19-,20?,23-/m0/s1.

What are the key properties of 2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid?

2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid has a molecular weight of 545.56 g/mol, XLogP of 7.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 134292462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).