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

C20H25F4NO4 — CID 57032620

IUPAC2-(fluoromethyl)-3,6-dimethyl-5-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid
SMILESCC(C)C1(C(=O)O)C(C)NC(CF)C(C)(C(=O)O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H25F4NO4/c1-10(2)19(17(28)29)11(3)25-14(9-21)18(4,16(26)27)15(19)12-7-5-6-8-13(12)20(22,23)24/h5-8,10-11,14-15,25H,9H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyFRNYDGIBFLWJER-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.94
Rot. Bonds5

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

2-(fluoromethyl)-3,6-dimethyl-5-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid (PubChem CID 57032620) has the molecular formula C20H25F4NO4 and a molecular weight of 419.42 g/mol. Its IUPAC name is 2-(fluoromethyl)-3,6-dimethyl-5-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-3,6-dimethyl-5-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid
PubChem CID57032620
Molecular FormulaC20H25F4NO4
Molecular Weight419.42 g/mol
Exact Mass419.17
IUPAC Name2-(fluoromethyl)-3,6-dimethyl-5-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid
SMILESCC(C)C1(C(=O)O)C(C)NC(CF)C(C)(C(=O)O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H25F4NO4/c1-10(2)19(17(28)29)11(3)25-14(9-21)18(4,16(26)27)15(19)12-7-5-6-8-13(12)20(22,23)24/h5-8,10-11,14-15,25H,9H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyFRNYDGIBFLWJER-UHFFFAOYSA-N
XLogP3.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.94
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-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?
The IUPAC name of 2-(fluoromethyl)-3,6-dimethyl-5-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid (CID 57032620) is 2-(fluoromethyl)-3,6-dimethyl-5-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-(fluoromethyl)-3,6-dimethyl-5-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?
The canonical SMILES for 2-(fluoromethyl)-3,6-dimethyl-5-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid is CC(C)C1(C(=O)O)C(C)NC(CF)C(C)(C(=O)O)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(fluoromethyl)-3,6-dimethyl-5-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?
The InChIKey is FRNYDGIBFLWJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4NO4/c1-10(2)19(17(28)29)11(3)25-14(9-21)18(4,16(26)27)15(19)12-7-5-6-8-13(12)20(22,23)24/h5-8,10-11,14-15,25H,9H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 2-(fluoromethyl)-3,6-dimethyl-5-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?
2-(fluoromethyl)-3,6-dimethyl-5-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid has a molecular weight of 419.42 g/mol, XLogP of 3.94, 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-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57032620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).