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

C20H20Cl2FNO3 — CID 4662193

IUPAC1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2ccc(Cl)cc2Cl)N2CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C20H20Cl2FNO3/c1-27-18-5-2-13(10-17(18)23)19(15-4-3-14(21)11-16(15)22)24-8-6-12(7-9-24)20(25)26/h2-5,10-12,19H,6-9H2,1H3,(H,25,26)
InChIKeyLBVCKJRGQSXRNY-UHFFFAOYSA-N
MW412.29 g/mol
LogP5.03
Rot. Bonds5

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

1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4662193) has the molecular formula C20H20Cl2FNO3 and a molecular weight of 412.29 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4662193
Molecular FormulaC20H20Cl2FNO3
Molecular Weight412.29 g/mol
Exact Mass411.08
IUPAC Name1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2ccc(Cl)cc2Cl)N2CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C20H20Cl2FNO3/c1-27-18-5-2-13(10-17(18)23)19(15-4-3-14(21)11-16(15)22)24-8-6-12(7-9-24)20(25)26/h2-5,10-12,19H,6-9H2,1H3,(H,25,26)
InChIKeyLBVCKJRGQSXRNY-UHFFFAOYSA-N
XLogP5.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3567444
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3398216
1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4008123
1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5177950
1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4554341
1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3964114
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4000886
1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4267034
1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3266859
1-[(3-fluoro-4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4012387
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4662193) is 1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(C(c2ccc(Cl)cc2Cl)N2CCC(C(=O)O)CC2)cc1F.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is LBVCKJRGQSXRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FNO3/c1-27-18-5-2-13(10-17(18)23)19(15-4-3-14(21)11-16(15)22)24-8-6-12(7-9-24)20(25)26/h2-5,10-12,19H,6-9H2,1H3,(H,25,26).
What are the key properties of 1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 412.29 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4662193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).