4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

C30H37F6NO2 — CID 163667652

About 4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 163667652) has the molecular formula C30H37F6NO2 and a molecular weight of 557.62 g/mol. Its IUPAC name is 4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
• PubChem CID: 163667652
• Molecular Formula: C30H37F6NO2
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.27
• IUPAC Name: 4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
• SMILES: CC(C)CCN1[C@H](c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)CCC[C@@H]1C(F)(F)F
• InChI: InChI=1S/C30H37F6NO2/c1-18(2)12-13-37-26(6-5-7-27(37)30(34,35)36)23-16-21(20-8-10-24(11-9-20)29(31,32)33)15-22(17-23)25(28(38)39)14-19(3)4/h8-11,15-19,25-27H,5-7,12-14H2,1-4H3,(H,38,39)/t25?,26-,27+/m0/s1
• InChIKey: IZWHTJXZKINZHW-GDRMZMBQSA-N
• XLogP: 9.09
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?

The IUPAC name of 4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 163667652) is 4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

What is the SMILES notation for 4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?

The canonical SMILES for 4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)CCN1[C@H](c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)CCC[C@@H]1C(F)(F)F.

What is the InChIKey of 4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?

The InChIKey is IZWHTJXZKINZHW-GDRMZMBQSA-N. The full InChI is InChI=1S/C30H37F6NO2/c1-18(2)12-13-37-26(6-5-7-27(37)30(34,35)36)23-16-21(20-8-10-24(11-9-20)29(31,32)33)15-22(17-23)25(28(38)39)14-19(3)4/h8-11,15-19,25-27H,5-7,12-14H2,1-4H3,(H,38,39)/t25?,26-,27+/m0/s1.

What are the key properties of 4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?

4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 557.62 g/mol, XLogP of 9.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 163667652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).