1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid

C20H21Cl2NO3 — CID 3964114

IUPAC1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccccc1Cl)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H21Cl2NO3/c1-26-18-7-6-14(21)12-16(18)19(15-4-2-3-5-17(15)22)23-10-8-13(9-11-23)20(24)25/h2-7,12-13,19H,8-11H2,1H3,(H,24,25)
InChIKeyJVIGGHWKMDUGHC-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.89
Rot. Bonds5

About 1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid

1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3964114) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3964114
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccccc1Cl)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H21Cl2NO3/c1-26-18-7-6-14(21)12-16(18)19(15-4-2-3-5-17(15)22)23-10-8-13(9-11-23)20(24)25/h2-7,12-13,19H,8-11H2,1H3,(H,24,25)
InChIKeyJVIGGHWKMDUGHC-UHFFFAOYSA-N
XLogP4.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4031510
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5021326
1-[(5-chloro-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4007613
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[(5-chloro-2-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4602863
1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4267034
1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4008123
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4000886
1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3266859
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189
1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4284803
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662193

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid (CID 3964114) is 1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(Cl)cc1C(c1ccccc1Cl)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is JVIGGHWKMDUGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-26-18-7-6-14(21)12-16(18)19(15-4-2-3-5-17(15)22)23-10-8-13(9-11-23)20(24)25/h2-7,12-13,19H,8-11H2,1H3,(H,24,25).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 394.30 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3964114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).