2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C26H27FN2O5 — CID 59326716

IUPAC2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCOc1cc(OC)cc(N2CCN(C(=O)c3c(C)c(CC(=O)O)cc4ccc(F)cc34)CC2)c1
InChIInChI=1S/C26H27FN2O5/c1-16-18(11-24(30)31)10-17-4-5-19(27)12-23(17)25(16)26(32)29-8-6-28(7-9-29)20-13-21(33-2)15-22(14-20)34-3/h4-5,10,12-15H,6-9,11H2,1-3H3,(H,30,31)
InChIKeyRKPDDWDLABSJIQ-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.89
Rot. Bonds6

About 2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 59326716) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID59326716
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCOc1cc(OC)cc(N2CCN(C(=O)c3c(C)c(CC(=O)O)cc4ccc(F)cc34)CC2)c1
InChIInChI=1S/C26H27FN2O5/c1-16-18(11-24(30)31)10-17-4-5-19(27)12-23(17)25(16)26(32)29-8-6-28(7-9-29)20-13-21(33-2)15-22(14-20)34-3/h4-5,10,12-15H,6-9,11H2,1-3H3,(H,30,31)
InChIKeyRKPDDWDLABSJIQ-UHFFFAOYSA-N
XLogP3.89
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid
CID 59326709
2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 59326741
4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid
CID 67369572
2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid
CID 143993130
methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 59326736
[4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174623527
7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carboxylic acid
CID 59326734
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 9077758
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 113211873
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
[4-(2,4-difluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113079869
1-[5-fluoro-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]indol-1-yl]ethanone
CID 113212411

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 59326716) is 2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is COc1cc(OC)cc(N2CCN(C(=O)c3c(C)c(CC(=O)O)cc4ccc(F)cc34)CC2)c1.
What is the InChIKey of 2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is RKPDDWDLABSJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5/c1-16-18(11-24(30)31)10-17-4-5-19(27)12-23(17)25(16)26(32)29-8-6-28(7-9-29)20-13-21(33-2)15-22(14-20)34-3/h4-5,10,12-15H,6-9,11H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 466.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 59326716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).