1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid

C23H21Cl2NO2 — CID 3912744

IUPAC1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Cl)c(Cl)c2)c2cccc3ccccc23)CC1
InChIInChI=1S/C23H21Cl2NO2/c24-20-9-8-17(14-21(20)25)22(26-12-10-16(11-13-26)23(27)28)19-7-3-5-15-4-1-2-6-18(15)19/h1-9,14,16,22H,10-13H2,(H,27,28)
InChIKeyLFQFMFOVBKUTHU-UHFFFAOYSA-N
MW414.33 g/mol
LogP6.03
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid

1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid (PubChem CID 3912744) has the molecular formula C23H21Cl2NO2 and a molecular weight of 414.33 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
PubChem CID3912744
Molecular FormulaC23H21Cl2NO2
Molecular Weight414.33 g/mol
Exact Mass413.09
IUPAC Name1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Cl)c(Cl)c2)c2cccc3ccccc23)CC1
InChIInChI=1S/C23H21Cl2NO2/c24-20-9-8-17(14-21(20)25)22(26-12-10-16(11-13-26)23(27)28)19-7-3-5-15-4-1-2-6-18(15)19/h1-9,14,16,22H,10-13H2,(H,27,28)
InChIKeyLFQFMFOVBKUTHU-UHFFFAOYSA-N
XLogP6.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 4542051
1-[naphthalen-1-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
CID 4602608
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4598691
1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5030410
1-[naphthalen-1-yl(quinolin-2-yl)methyl]piperidine-4-carboxylic acid
CID 3875881
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3992760
1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxylic acid
CID 155289856
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4019605
1-[(3,4-dichlorophenyl)-phenylmethyl]-N-propylpiperidine-4-carboxamide
CID 44528936
1-[(3-ethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3895314

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid (CID 3912744) is 1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(Cl)c(Cl)c2)c2cccc3ccccc23)CC1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid?
The InChIKey is LFQFMFOVBKUTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO2/c24-20-9-8-17(14-21(20)25)22(26-12-10-16(11-13-26)23(27)28)19-7-3-5-15-4-1-2-6-18(15)19/h1-9,14,16,22H,10-13H2,(H,27,28).
What are the key properties of 1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid?
1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid has a molecular weight of 414.33 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3912744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).