2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid

C25H25FN2O3 — CID 59326709

IUPAC2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid
SMILESCc1cccc(N2CCN(C(=O)c3c(C)c(CC(=O)O)cc4ccc(F)cc34)CC2)c1
InChIInChI=1S/C25H25FN2O3/c1-16-4-3-5-21(12-16)27-8-10-28(11-9-27)25(31)24-17(2)19(14-23(29)30)13-18-6-7-20(26)15-22(18)24/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,29,30)
InChIKeyIQJAKNNKEAZBDP-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.19
Rot. Bonds4

About 2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid

2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid (PubChem CID 59326709) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid
PubChem CID59326709
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid
SMILESCc1cccc(N2CCN(C(=O)c3c(C)c(CC(=O)O)cc4ccc(F)cc34)CC2)c1
InChIInChI=1S/C25H25FN2O3/c1-16-4-3-5-21(12-16)27-8-10-28(11-9-27)25(31)24-17(2)19(14-23(29)30)13-18-6-7-20(26)15-22(18)24/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,29,30)
InChIKeyIQJAKNNKEAZBDP-UHFFFAOYSA-N
XLogP4.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 59326716
2-[4-[4-(4-cyanophenyl)piperazine-1-carbonyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 59326741
2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid
CID 143993130
4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid
CID 67369572
methyl 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 59326736
[4-(3-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079249
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25398251
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
[4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174623527
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
(3,4-difluorophenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 17465933
[5-(4-fluorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18282964

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid (CID 59326709) is 2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid is Cc1cccc(N2CCN(C(=O)c3c(C)c(CC(=O)O)cc4ccc(F)cc34)CC2)c1.
What is the InChIKey of 2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid?
The InChIKey is IQJAKNNKEAZBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-16-4-3-5-21(12-16)27-8-10-28(11-9-27)25(31)24-17(2)19(14-23(29)30)13-18-6-7-20(26)15-22(18)24/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid?
2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid has a molecular weight of 420.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-methyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 59326709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).