3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide

C22H19Cl2F3N2O2 — CID 146198299

IUPAC3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESCC(C(=O)Nc1cccc(C(F)(F)F)c1)C12CC(NC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2
InChIInChI=1S/C22H19Cl2F3N2O2/c1-12(18(30)28-15-4-2-3-14(8-15)22(25,26)27)20-9-21(10-20,11-20)29-19(31)13-5-6-16(23)17(24)7-13/h2-8,12H,9-11H2,1H3,(H,28,30)(H,29,31)
InChIKeyKNLSNVJSPBXCIU-UHFFFAOYSA-N
MW471.31 g/mol
LogP5.94
Rot. Bonds5

About 3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide

3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide (PubChem CID 146198299) has the molecular formula C22H19Cl2F3N2O2 and a molecular weight of 471.31 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
PubChem CID146198299
Molecular FormulaC22H19Cl2F3N2O2
Molecular Weight471.31 g/mol
Exact Mass470.08
IUPAC Name3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESCC(C(=O)Nc1cccc(C(F)(F)F)c1)C12CC(NC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2
InChIInChI=1S/C22H19Cl2F3N2O2/c1-12(18(30)28-15-4-2-3-14(8-15)22(25,26)27)20-9-21(10-20,11-20)29-19(31)13-5-6-16(23)17(24)7-13/h2-8,12H,9-11H2,1H3,(H,28,30)(H,29,31)
InChIKeyKNLSNVJSPBXCIU-UHFFFAOYSA-N
XLogP5.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide (CID 146198299) is 3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide is CC(C(=O)Nc1cccc(C(F)(F)F)c1)C12CC(NC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.
What is the InChIKey of 3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide?
The InChIKey is KNLSNVJSPBXCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O2/c1-12(18(30)28-15-4-2-3-14(8-15)22(25,26)27)20-9-21(10-20,11-20)29-19(31)13-5-6-16(23)17(24)7-13/h2-8,12H,9-11H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide?
3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide has a molecular weight of 471.31 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide is sourced from PubChem (CID 146198299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).