1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid

C19H17Cl2F2NO2 — CID 3978033

IUPAC1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(F)cc2F)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H17Cl2F2NO2/c20-12-1-3-14(16(21)9-12)18(15-4-2-13(22)10-17(15)23)24-7-5-11(6-8-24)19(25)26/h1-4,9-11,18H,5-8H2,(H,25,26)
InChIKeyQGMBZTIRYJARTC-UHFFFAOYSA-N
MW400.25 g/mol
LogP5.16
Rot. Bonds4

About 1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid

1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3978033) has the molecular formula C19H17Cl2F2NO2 and a molecular weight of 400.25 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3978033
Molecular FormulaC19H17Cl2F2NO2
Molecular Weight400.25 g/mol
Exact Mass399.06
IUPAC Name1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(F)cc2F)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H17Cl2F2NO2/c20-12-1-3-14(16(21)9-12)18(15-4-2-13(22)10-17(15)23)24-7-5-11(6-8-24)19(25)26/h1-4,9-11,18H,5-8H2,(H,25,26)
InChIKeyQGMBZTIRYJARTC-UHFFFAOYSA-N
XLogP5.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.25
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid (CID 3978033) is 1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(F)cc2F)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is QGMBZTIRYJARTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F2NO2/c20-12-1-3-14(16(21)9-12)18(15-4-2-13(22)10-17(15)23)24-7-5-11(6-8-24)19(25)26/h1-4,9-11,18H,5-8H2,(H,25,26).
What are the key properties of 1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 400.25 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3978033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).