4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid

C21H22ClF5N2O4 — CID 57168454

IUPAC4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid
SMILESCC(C)C1(C(=O)O)C(CC#N)NC(CF)C(C)(C(=O)O)C1c1c(F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C21H22ClF5N2O4/c1-9(2)20(18(32)33)12(6-7-28)29-13(8-23)19(3,17(30)31)16(20)14-11(24)5-4-10(22)15(14)21(25,26)27/h4-5,9,12-13,16,29H,6,8H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyOCKVEZWQUYJTSJ-UHFFFAOYSA-N
MW496.86 g/mol
LogP4.62
Rot. Bonds6

About 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid

4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid (PubChem CID 57168454) has the molecular formula C21H22ClF5N2O4 and a molecular weight of 496.86 g/mol. Its IUPAC name is 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid
PubChem CID57168454
Molecular FormulaC21H22ClF5N2O4
Molecular Weight496.86 g/mol
Exact Mass496.12
IUPAC Name4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid
SMILESCC(C)C1(C(=O)O)C(CC#N)NC(CF)C(C)(C(=O)O)C1c1c(F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C21H22ClF5N2O4/c1-9(2)20(18(32)33)12(6-7-28)29-13(8-23)19(3,17(30)31)16(20)14-11(24)5-4-10(22)15(14)21(25,26)27/h4-5,9,12-13,16,29H,6,8H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyOCKVEZWQUYJTSJ-UHFFFAOYSA-N
XLogP4.62
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.86
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The IUPAC name of 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid (CID 57168454) is 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid is CC(C)C1(C(=O)O)C(CC#N)NC(CF)C(C)(C(=O)O)C1c1c(F)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The InChIKey is OCKVEZWQUYJTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF5N2O4/c1-9(2)20(18(32)33)12(6-7-28)29-13(8-23)19(3,17(30)31)16(20)14-11(24)5-4-10(22)15(14)21(25,26)27/h4-5,9,12-13,16,29H,6,8H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid?
4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid has a molecular weight of 496.86 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(cyanomethyl)-6-(fluoromethyl)-5-methyl-3-propan-2-ylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57168454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).