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

C24H23FN2O3S — CID 143993130

IUPAC2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1C(=O)N1CCN(Sc2ccccc2)CC1
InChIInChI=1S/C24H23FN2O3S/c1-16-18(14-22(28)29)13-17-7-8-19(25)15-21(17)23(16)24(30)26-9-11-27(12-10-26)31-20-5-3-2-4-6-20/h2-8,13,15H,9-12,14H2,1H3,(H,28,29)
InChIKeyUCEPLHHTINRRIX-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.38
Rot. Bonds5

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

2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid (PubChem CID 143993130) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid
PubChem CID143993130
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1C(=O)N1CCN(Sc2ccccc2)CC1
InChIInChI=1S/C24H23FN2O3S/c1-16-18(14-22(28)29)13-17-7-8-19(25)15-21(17)23(16)24(30)26-9-11-27(12-10-26)31-20-5-3-2-4-6-20/h2-8,13,15H,9-12,14H2,1H3,(H,28,29)
InChIKeyUCEPLHHTINRRIX-UHFFFAOYSA-N
XLogP4.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid (CID 143993130) is 2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1C(=O)N1CCN(Sc2ccccc2)CC1.
What is the InChIKey of 2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid?
The InChIKey is UCEPLHHTINRRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c1-16-18(14-22(28)29)13-17-7-8-19(25)15-21(17)23(16)24(30)26-9-11-27(12-10-26)31-20-5-3-2-4-6-20/h2-8,13,15H,9-12,14H2,1H3,(H,28,29).
What are the key properties of 2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid?
2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid has a molecular weight of 438.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-methyl-4-(4-phenylsulfanylpiperazine-1-carbonyl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 143993130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).