1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid

C22H25Cl2NO5 — CID 4008123

IUPAC1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(OC)c(C(c2ccc(Cl)cc2Cl)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C22H25Cl2NO5/c1-28-18-12-20(30-3)19(29-2)11-16(18)21(15-5-4-14(23)10-17(15)24)25-8-6-13(7-9-25)22(26)27/h4-5,10-13,21H,6-9H2,1-3H3,(H,26,27)
InChIKeyVFTHKCSRONNWOG-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.91
Rot. Bonds7

About 1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4008123) has the molecular formula C22H25Cl2NO5 and a molecular weight of 454.35 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4008123
Molecular FormulaC22H25Cl2NO5
Molecular Weight454.35 g/mol
Exact Mass453.11
IUPAC Name1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(OC)c(C(c2ccc(Cl)cc2Cl)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C22H25Cl2NO5/c1-28-18-12-20(30-3)19(29-2)11-16(18)21(15-5-4-14(23)10-17(15)24)25-8-6-13(7-9-25)22(26)27/h4-5,10-13,21H,6-9H2,1-3H3,(H,26,27)
InChIKeyVFTHKCSRONNWOG-UHFFFAOYSA-N
XLogP4.91
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3964114
1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3266859
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662193
1-[(2-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4031510
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4267034
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3398216
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-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid
CID 3945055
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4000886

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4008123) is 1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(OC)c(C(c2ccc(Cl)cc2Cl)N2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is VFTHKCSRONNWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO5/c1-28-18-12-20(30-3)19(29-2)11-16(18)21(15-5-4-14(23)10-17(15)24)25-8-6-13(7-9-25)22(26)27/h4-5,10-13,21H,6-9H2,1-3H3,(H,26,27).
What are the key properties of 1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 454.35 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4008123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).