N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid

C19H33F3N2O3 — CID 175873722

IUPACN,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCC(C)C12CNCC1C2C(=O)N(CC)CC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H32N2O.C2HF3O2/c1-5-8-9-10-13(4)17-12-18-11-14(17)15(17)16(20)19(6-2)7-3;3-2(4,5)1(6)7/h13-15,18H,5-12H2,1-4H3;(H,6,7)
InChIKeyNSWCSFROPAJIRO-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.54
Rot. Bonds8

About N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid

N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175873722) has the molecular formula C19H33F3N2O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175873722
Molecular FormulaC19H33F3N2O3
Molecular Weight394.48 g/mol
Exact Mass394.24
IUPAC NameN,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCC(C)C12CNCC1C2C(=O)N(CC)CC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H32N2O.C2HF3O2/c1-5-8-9-10-13(4)17-12-18-11-14(17)15(17)16(20)19(6-2)7-3;3-2(4,5)1(6)7/h13-15,18H,5-12H2,1-4H3;(H,6,7)
InChIKeyNSWCSFROPAJIRO-UHFFFAOYSA-N
XLogP3.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 175873722) is N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is CCCCCC(C)C12CNCC1C2C(=O)N(CC)CC.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NSWCSFROPAJIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O.C2HF3O2/c1-5-8-9-10-13(4)17-12-18-11-14(17)15(17)16(20)19(6-2)7-3;3-2(4,5)1(6)7/h13-15,18H,5-12H2,1-4H3;(H,6,7).
What are the key properties of N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 394.48 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-heptan-2-yl-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175873722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).