1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid

C19H17Cl4NO2 — CID 5130504

IUPAC1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Cl)cc1Cl)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H17Cl4NO2/c20-11-7-8-12(15(22)10-11)18(13-4-3-5-14(21)17(13)23)24-9-2-1-6-16(24)19(25)26/h3-5,7-8,10,16,18H,1-2,6,9H2,(H,25,26)
InChIKeyXQLGAOIHXHNUCM-UHFFFAOYSA-N
MW433.16 g/mol
LogP6.33
Rot. Bonds4

About 1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid

1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5130504) has the molecular formula C19H17Cl4NO2 and a molecular weight of 433.16 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5130504
Molecular FormulaC19H17Cl4NO2
Molecular Weight433.16 g/mol
Exact Mass431.00
IUPAC Name1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Cl)cc1Cl)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H17Cl4NO2/c20-11-7-8-12(15(22)10-11)18(13-4-3-5-14(21)17(13)23)24-9-2-1-6-16(24)19(25)26/h3-5,7-8,10,16,18H,1-2,6,9H2,(H,25,26)
InChIKeyXQLGAOIHXHNUCM-UHFFFAOYSA-N
XLogP6.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.16
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3990053
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3923869
1-[(2,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5097099
1-[1-benzothiophen-3-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4236940
1-[1-benzothiophen-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3947494
1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3940889
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402821
1-[(2,3-dichlorophenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 4694200
1-[1,3-benzothiazol-2-yl-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3554521
1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3609146
1-[(2,3-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3970544
1-[(2,4-dichlorophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 5042077

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid (CID 5130504) is 1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc(Cl)cc1Cl)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is XQLGAOIHXHNUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl4NO2/c20-11-7-8-12(15(22)10-11)18(13-4-3-5-14(21)17(13)23)24-9-2-1-6-16(24)19(25)26/h3-5,7-8,10,16,18H,1-2,6,9H2,(H,25,26).
What are the key properties of 1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 433.16 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5130504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).