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

C19H17Cl4NO2 — CID 4541327

IUPAC1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H17Cl4NO2/c20-13-4-5-14(16(22)9-13)18(11-3-6-15(21)17(23)8-11)24-7-1-2-12(10-24)19(25)26/h3-6,8-9,12,18H,1-2,7,10H2,(H,25,26)
InChIKeyPFGQIQKSRCUWNQ-UHFFFAOYSA-N
MW433.16 g/mol
LogP6.19
Rot. Bonds4

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

1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4541327) has the molecular formula C19H17Cl4NO2 and a molecular weight of 433.16 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4541327
Molecular FormulaC19H17Cl4NO2
Molecular Weight433.16 g/mol
Exact Mass431.00
IUPAC Name1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H17Cl4NO2/c20-13-4-5-14(16(22)9-13)18(11-3-6-15(21)17(23)8-11)24-7-1-2-12(10-24)19(25)26/h3-6,8-9,12,18H,1-2,7,10H2,(H,25,26)
InChIKeyPFGQIQKSRCUWNQ-UHFFFAOYSA-N
XLogP6.19
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 ≤ 56.19
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-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4019879
1-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3452120
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402821
1-[(3,4-dichlorophenyl)-quinolin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3915876
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3428001
1-[1-(2,4-dichlorophenyl)propyl]piperidine-3-carboxylic acid
CID 3543654
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5032269
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600
1-[(5-chloro-2-methoxyphenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3936362

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid (CID 4541327) is 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is PFGQIQKSRCUWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl4NO2/c20-13-4-5-14(16(22)9-13)18(11-3-6-15(21)17(23)8-11)24-7-1-2-12(10-24)19(25)26/h3-6,8-9,12,18H,1-2,7,10H2,(H,25,26).
What are the key properties of 1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 433.16 g/mol, XLogP of 6.19, 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)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4541327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).