2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C28H33F8NO2 — CID 143215767

About 2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 143215767) has the molecular formula C28H33F8NO2 and a molecular weight of 567.56 g/mol. Its IUPAC name is 2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
• PubChem CID: 143215767
• Molecular Formula: C28H33F8NO2
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.24
• IUPAC Name: 2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
• SMILES: CCC(C)C.O=C(O)CC1CCN(Cc2ccc(C(F)(F)C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C23H21F8NO2.C5H12/c24-21(25,23(29,30)31)17-5-1-14(2-6-17)13-32-10-9-15(12-20(33)34)11-19(32)16-3-7-18(8-4-16)22(26,27)28;1-4-5(2)3/h1-8,15,19H,9-13H2,(H,33,34);5H,4H2,1-3H3
• InChIKey: MPWOFZBCFFCPJM-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 143215767) is 2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CCC(C)C.O=C(O)CC1CCN(Cc2ccc(C(F)(F)C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of 2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

The InChIKey is MPWOFZBCFFCPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F8NO2.C5H12/c24-21(25,23(29,30)31)17-5-1-14(2-6-17)13-32-10-9-15(12-20(33)34)11-19(32)16-3-7-18(8-4-16)22(26,27)28;1-4-5(2)3/h1-8,15,19H,9-13H2,(H,33,34);5H,4H2,1-3H3.

What are the key properties of 2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?

2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 567.56 g/mol, XLogP of 8.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 143215767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).