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

C20H21Cl2NO2S — CID 3992760

IUPAC1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCSc1ccc(C(c2ccc(Cl)c(Cl)c2)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C20H21Cl2NO2S/c1-26-16-5-2-13(3-6-16)19(15-4-7-17(21)18(22)12-15)23-10-8-14(9-11-23)20(24)25/h2-7,12,14,19H,8-11H2,1H3,(H,24,25)
InChIKeyCTMSZVSCBPHAJK-UHFFFAOYSA-N
MW410.37 g/mol
LogP5.60
Rot. Bonds5

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

1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3992760) has the molecular formula C20H21Cl2NO2S and a molecular weight of 410.37 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3992760
Molecular FormulaC20H21Cl2NO2S
Molecular Weight410.37 g/mol
Exact Mass409.07
IUPAC Name1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCSc1ccc(C(c2ccc(Cl)c(Cl)c2)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C20H21Cl2NO2S/c1-26-16-5-2-13(3-6-16)19(15-4-7-17(21)18(22)12-15)23-10-8-14(9-11-23)20(24)25/h2-7,12,14,19H,8-11H2,1H3,(H,24,25)
InChIKeyCTMSZVSCBPHAJK-UHFFFAOYSA-N
XLogP5.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3992767
1-[(3,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 5032483
1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5030410
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4598691
1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3912744
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3872440
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435
1-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5024363
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3669274
1-[(3,4-dichlorophenyl)-phenylmethyl]-N-propylpiperidine-4-carboxamide
CID 44528936
1-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3452120

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid (CID 3992760) is 1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid is CSc1ccc(C(c2ccc(Cl)c(Cl)c2)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is CTMSZVSCBPHAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO2S/c1-26-16-5-2-13(3-6-16)19(15-4-7-17(21)18(22)12-15)23-10-8-14(9-11-23)20(24)25/h2-7,12,14,19H,8-11H2,1H3,(H,24,25).
What are the key properties of 1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 410.37 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3992760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).