1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid

C19H19Cl2NO2 — CID 4588765

IUPAC1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19Cl2NO2/c20-16-7-3-13(4-8-16)18(14-5-9-17(21)10-6-14)22-11-1-2-15(12-22)19(23)24/h3-10,15,18H,1-2,11-12H2,(H,23,24)
InChIKeyPJKFWXPZIBNJKR-UHFFFAOYSA-N
MW364.27 g/mol
LogP4.88
Rot. Bonds4

About 1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid

1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4588765) has the molecular formula C19H19Cl2NO2 and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4588765
Molecular FormulaC19H19Cl2NO2
Molecular Weight364.27 g/mol
Exact Mass363.08
IUPAC Name1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19Cl2NO2/c20-16-7-3-13(4-8-16)18(14-5-9-17(21)10-6-14)22-11-1-2-15(12-22)19(23)24/h3-10,15,18H,1-2,11-12H2,(H,23,24)
InChIKeyPJKFWXPZIBNJKR-UHFFFAOYSA-N
XLogP4.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5024363
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3428001
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5032269
1-[1,3-benzothiazol-2-yl-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5092030
1-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3452120
1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4019879
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4541327
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3946598

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid (CID 4588765) is 1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is PJKFWXPZIBNJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO2/c20-16-7-3-13(4-8-16)18(14-5-9-17(21)10-6-14)22-11-1-2-15(12-22)19(23)24/h3-10,15,18H,1-2,11-12H2,(H,23,24).
What are the key properties of 1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 364.27 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4588765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).