N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide

C18H15F3N2O4 — CID 108542428

IUPACN-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCNC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)13-4-2-1-3-12(13)17(25)23-8-7-22-16(24)11-5-6-14-15(9-11)27-10-26-14/h1-6,9H,7-8,10H2,(H,22,24)(H,23,25)
InChIKeyWYVSNLFWPYFHIG-UHFFFAOYSA-N
MW380.32 g/mol
LogP2.59
Rot. Bonds5

About N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 108542428) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID108542428
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC NameN-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCNC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)13-4-2-1-3-12(13)17(25)23-8-7-22-16(24)11-5-6-14-15(9-11)27-10-26-14/h1-6,9H,7-8,10H2,(H,22,24)(H,23,25)
InChIKeyWYVSNLFWPYFHIG-UHFFFAOYSA-N
XLogP2.59
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 108542428) is N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCNC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WYVSNLFWPYFHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c19-18(20,21)13-4-2-1-3-12(13)17(25)23-8-7-22-16(24)11-5-6-14-15(9-11)27-10-26-14/h1-6,9H,7-8,10H2,(H,22,24)(H,23,25).
What are the key properties of N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 380.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 108542428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).