4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid

C20H20ClF5N2O4 — CID 57068475

IUPAC4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid
SMILESCC1NC(CF)C(C)(C(=O)O)C(c2c(F)ccc(Cl)c2C(F)(F)F)C1(CCC#N)C(=O)O
InChIInChI=1S/C20H20ClF5N2O4/c1-9-19(17(31)32,6-3-7-27)15(18(2,16(29)30)12(8-22)28-9)13-11(23)5-4-10(21)14(13)20(24,25)26/h4-5,9,12,15,28H,3,6,8H2,1-2H3,(H,29,30)(H,31,32)
InChIKeySYBFWOXFBNHMMZ-UHFFFAOYSA-N
MW482.83 g/mol
LogP4.38
Rot. Bonds6

About 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid

4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid (PubChem CID 57068475) has the molecular formula C20H20ClF5N2O4 and a molecular weight of 482.83 g/mol. Its IUPAC name is 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid
PubChem CID57068475
Molecular FormulaC20H20ClF5N2O4
Molecular Weight482.83 g/mol
Exact Mass482.10
IUPAC Name4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid
SMILESCC1NC(CF)C(C)(C(=O)O)C(c2c(F)ccc(Cl)c2C(F)(F)F)C1(CCC#N)C(=O)O
InChIInChI=1S/C20H20ClF5N2O4/c1-9-19(17(31)32,6-3-7-27)15(18(2,16(29)30)12(8-22)28-9)13-11(23)5-4-10(21)14(13)20(24,25)26/h4-5,9,12,15,28H,3,6,8H2,1-2H3,(H,29,30)(H,31,32)
InChIKeySYBFWOXFBNHMMZ-UHFFFAOYSA-N
XLogP4.38
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.83
LogP ≤ 54.38
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]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid?
The IUPAC name of 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid (CID 57068475) is 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid is CC1NC(CF)C(C)(C(=O)O)C(c2c(F)ccc(Cl)c2C(F)(F)F)C1(CCC#N)C(=O)O.
What is the InChIKey of 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid?
The InChIKey is SYBFWOXFBNHMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF5N2O4/c1-9-19(17(31)32,6-3-7-27)15(18(2,16(29)30)12(8-22)28-9)13-11(23)5-4-10(21)14(13)20(24,25)26/h4-5,9,12,15,28H,3,6,8H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid?
4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid has a molecular weight of 482.83 g/mol, XLogP of 4.38, 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]-5-(2-cyanoethyl)-2-(fluoromethyl)-3,6-dimethylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57068475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).