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

C20H20ClF2NO3 — CID 4267034

IUPAC1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccc(F)cc1F)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H20ClF2NO3/c1-27-18-5-2-13(21)10-16(18)19(15-4-3-14(22)11-17(15)23)24-8-6-12(7-9-24)20(25)26/h2-5,10-12,19H,6-9H2,1H3,(H,25,26)
InChIKeyNHLYIVBGFAIRPO-UHFFFAOYSA-N
MW395.83 g/mol
LogP4.51
Rot. Bonds5

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

1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4267034) has the molecular formula C20H20ClF2NO3 and a molecular weight of 395.83 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4267034
Molecular FormulaC20H20ClF2NO3
Molecular Weight395.83 g/mol
Exact Mass395.11
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccc(F)cc1F)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H20ClF2NO3/c1-27-18-5-2-13(21)10-16(18)19(15-4-3-14(22)11-17(15)23)24-8-6-12(7-9-24)20(25)26/h2-5,10-12,19H,6-9H2,1H3,(H,25,26)
InChIKeyNHLYIVBGFAIRPO-UHFFFAOYSA-N
XLogP4.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3964114
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
1-[(5-chloro-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4007613
1-[(5-chloro-2-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4602863
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5021326
1-[(2-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4031510
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4000886
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4008123
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662193
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

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid (CID 4267034) is 1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(Cl)cc1C(c1ccc(F)cc1F)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is NHLYIVBGFAIRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2NO3/c1-27-18-5-2-13(21)10-16(18)19(15-4-3-14(22)11-17(15)23)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-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 395.83 g/mol, XLogP of 4.51, 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)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4267034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).