2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione

C22H19F3N2O2 — CID 3887932

IUPAC2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
SMILESO=C1C(Nc2cccc(C(F)(F)F)c2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C22H19F3N2O2/c23-22(24,25)14-7-6-8-15(13-14)26-18-19(27-11-4-1-5-12-27)21(29)17-10-3-2-9-16(17)20(18)28/h2-3,6-10,13,26H,1,4-5,11-12H2
InChIKeyYUPQBVILGOEJEC-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.89
Rot. Bonds3

About 2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione

2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione (PubChem CID 3887932) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
PubChem CID3887932
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
SMILESO=C1C(Nc2cccc(C(F)(F)F)c2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C22H19F3N2O2/c23-22(24,25)14-7-6-8-15(13-14)26-18-19(27-11-4-1-5-12-27)21(29)17-10-3-2-9-16(17)20(18)28/h2-3,6-10,13,26H,1,4-5,11-12H2
InChIKeyYUPQBVILGOEJEC-UHFFFAOYSA-N
XLogP4.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.89
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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Related Compounds

2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 1380393
2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 4545636
3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25041258
N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 54807271
6-(4-piperidin-1-ylphenyl)-N-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
CID 140539776
2-methyl-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112868540
1-[3-(trifluoromethyl)anilino]piperidin-2-one
CID 10729883
N-(3-chlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048658
3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25040757
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
2-(4-bromoanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione;2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione;2-(3,4-dichloroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione;2-(3-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
CID 165100920
1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one
CID 34360087

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The IUPAC name of 2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione (CID 3887932) is 2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione is O=C1C(Nc2cccc(C(F)(F)F)c2)=C(N2CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The InChIKey is YUPQBVILGOEJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c23-22(24,25)14-7-6-8-15(13-14)26-18-19(27-11-4-1-5-12-27)21(29)17-10-3-2-9-16(17)20(18)28/h2-3,6-10,13,26H,1,4-5,11-12H2.
What are the key properties of 2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione has a molecular weight of 400.40 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione is sourced from PubChem (CID 3887932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).