N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide

C19H16ClF3N2O3 — CID 4099046

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N2O3/c20-13-4-3-11(8-12(13)19(21,22)23)24-14(26)5-6-25-17(27)15-9-1-2-10(7-9)16(15)18(25)28/h1-4,8-10,15-16H,5-7H2,(H,24,26)
InChIKeyOVDYRVJGNZOOGJ-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.49
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide (PubChem CID 4099046) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
PubChem CID4099046
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N2O3/c20-13-4-3-11(8-12(13)19(21,22)23)24-14(26)5-6-25-17(27)15-9-1-2-10(7-9)16(15)18(25)28/h1-4,8-10,15-16H,5-7H2,(H,24,26)
InChIKeyOVDYRVJGNZOOGJ-UHFFFAOYSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide (CID 4099046) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide is O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The InChIKey is OVDYRVJGNZOOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c20-13-4-3-11(8-12(13)19(21,22)23)24-14(26)5-6-25-17(27)15-9-1-2-10(7-9)16(15)18(25)28/h1-4,8-10,15-16H,5-7H2,(H,24,26).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide has a molecular weight of 412.80 g/mol, XLogP of 3.49, 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-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide is sourced from PubChem (CID 4099046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).