2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid

C19H20F7NO4 — CID 57066704

IUPAC2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid
SMILESCC1NC(CF)C(C)(C(=O)O)C(c2ccccc2C(F)(F)F)C1(CC(F)(F)F)C(=O)O
InChIInChI=1S/C19H20F7NO4/c1-9-17(15(30)31,8-18(21,22)23)13(16(2,14(28)29)12(7-20)27-9)10-5-3-4-6-11(10)19(24,25)26/h3-6,9,12-13,27H,7-8H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyHGCDFWJVSNZCJG-UHFFFAOYSA-N
MW459.36 g/mol
LogP4.23
Rot. Bonds5

About 2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid

2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid (PubChem CID 57066704) has the molecular formula C19H20F7NO4 and a molecular weight of 459.36 g/mol. Its IUPAC name is 2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid
PubChem CID57066704
Molecular FormulaC19H20F7NO4
Molecular Weight459.36 g/mol
Exact Mass459.13
IUPAC Name2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid
SMILESCC1NC(CF)C(C)(C(=O)O)C(c2ccccc2C(F)(F)F)C1(CC(F)(F)F)C(=O)O
InChIInChI=1S/C19H20F7NO4/c1-9-17(15(30)31,8-18(21,22)23)13(16(2,14(28)29)12(7-20)27-9)10-5-3-4-6-11(10)19(24,25)26/h3-6,9,12-13,27H,7-8H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyHGCDFWJVSNZCJG-UHFFFAOYSA-N
XLogP4.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?
The IUPAC name of 2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid (CID 57066704) is 2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?
The canonical SMILES for 2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid is CC1NC(CF)C(C)(C(=O)O)C(c2ccccc2C(F)(F)F)C1(CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?
The InChIKey is HGCDFWJVSNZCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F7NO4/c1-9-17(15(30)31,8-18(21,22)23)13(16(2,14(28)29)12(7-20)27-9)10-5-3-4-6-11(10)19(24,25)26/h3-6,9,12-13,27H,7-8H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?
2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid has a molecular weight of 459.36 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-3,6-dimethyl-5-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57066704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).