3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide

C22H23F2NO2 — CID 72767211

IUPAC3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(CC(CC=O)c1ccc(F)cc1)C(=O)c1cc(F)cc2c1CCCC2
InChIInChI=1S/C22H23F2NO2/c1-25(14-17(10-11-26)15-6-8-18(23)9-7-15)22(27)21-13-19(24)12-16-4-2-3-5-20(16)21/h6-9,11-13,17H,2-5,10,14H2,1H3
InChIKeyYJHSAKNKRMOCKW-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.29
Rot. Bonds6

About 3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide

3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 72767211) has the molecular formula C22H23F2NO2 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID72767211
Molecular FormulaC22H23F2NO2
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(CC(CC=O)c1ccc(F)cc1)C(=O)c1cc(F)cc2c1CCCC2
InChIInChI=1S/C22H23F2NO2/c1-25(14-17(10-11-26)15-6-8-18(23)9-7-15)22(27)21-13-19(24)12-16-4-2-3-5-20(16)21/h6-9,11-13,17H,2-5,10,14H2,1H3
InChIKeyYJHSAKNKRMOCKW-UHFFFAOYSA-N
XLogP4.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 24686521

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of 3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 72767211) is 3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for 3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is CN(CC(CC=O)c1ccc(F)cc1)C(=O)c1cc(F)cc2c1CCCC2.
What is the InChIKey of 3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is YJHSAKNKRMOCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO2/c1-25(14-17(10-11-26)15-6-8-18(23)9-7-15)22(27)21-13-19(24)12-16-4-2-3-5-20(16)21/h6-9,11-13,17H,2-5,10,14H2,1H3.
What are the key properties of 3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 371.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 72767211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).