N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

C20H22ClF3N2O3 — CID 19242040

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 19242040) has the molecular formula C20H22ClF3N2O3 and a molecular weight of 430.85 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
• PubChem CID: 19242040
• Molecular Formula: C20H22ClF3N2O3
• Molecular Weight: 430.85 g/mol
• Exact Mass: 430.13
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
• SMILES: CC12CCC(C(=O)N(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C1=O)C2(C)C
• InChI: InChI=1S/C20H22ClF3N2O3/c1-18(2)12-6-8-19(18,3)17(29)26(16(12)28)9-7-15(27)25-11-4-5-14(21)13(10-11)20(22,23)24/h4-5,10,12H,6-9H2,1-3H3,(H,25,27)
• InChIKey: BEFJBGGOYPMOBJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.85
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 19242040) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is CC12CCC(C(=O)N(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C1=O)C2(C)C.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

The InChIKey is BEFJBGGOYPMOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O3/c1-18(2)12-6-8-19(18,3)17(29)26(16(12)28)9-7-15(27)25-11-4-5-14(21)13(10-11)20(22,23)24/h4-5,10,12H,6-9H2,1-3H3,(H,25,27).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 430.85 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 19242040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).