3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide

C19H19F3N2O3 — CID 2925597

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)12-3-1-2-4-13(12)23-14(25)7-8-24-17(26)15-10-5-6-11(9-10)16(15)18(24)27/h1-4,10-11,15-16H,5-9H2,(H,23,25)
InChIKeyHIMOTPAEFIRMHB-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.07
Rot. Bonds4

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 2925597) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID2925597
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)12-3-1-2-4-13(12)23-14(25)7-8-24-17(26)15-10-5-6-11(9-10)16(15)18(24)27/h1-4,10-11,15-16H,5-9H2,(H,23,25)
InChIKeyHIMOTPAEFIRMHB-UHFFFAOYSA-N
XLogP3.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide (CID 2925597) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide is O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HIMOTPAEFIRMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c20-19(21,22)12-3-1-2-4-13(12)23-14(25)7-8-24-17(26)15-10-5-6-11(9-10)16(15)18(24)27/h1-4,10-11,15-16H,5-9H2,(H,23,25).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 380.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 2925597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).