N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

C27H23FN2O3 — CID 3339005

IUPACN-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(Cc1ccc(F)cc1)C1=C(NCCc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H23FN2O3/c1-18(31)30(17-20-11-13-21(28)14-12-20)25-24(29-16-15-19-7-3-2-4-8-19)26(32)22-9-5-6-10-23(22)27(25)33/h2-14,29H,15-17H2,1H3
InChIKeySNPULDFVHOUJEE-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.30
Rot. Bonds7

About N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 3339005) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID3339005
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC NameN-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(Cc1ccc(F)cc1)C1=C(NCCc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H23FN2O3/c1-18(31)30(17-20-11-13-21(28)14-12-20)25-24(29-16-15-19-7-3-2-4-8-19)26(32)22-9-5-6-10-23(22)27(25)33/h2-14,29H,15-17H2,1H3
InChIKeySNPULDFVHOUJEE-UHFFFAOYSA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 3339005) is N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC(=O)N(Cc1ccc(F)cc1)C1=C(NCCc2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is SNPULDFVHOUJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-18(31)30(17-20-11-13-21(28)14-12-20)25-24(29-16-15-19-7-3-2-4-8-19)26(32)22-9-5-6-10-23(22)27(25)33/h2-14,29H,15-17H2,1H3.
What are the key properties of N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 442.49 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxo-3-(2-phenylethylamino)naphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 3339005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).