N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid

C17H24F3N3O3 — CID 154885313

IUPACN-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(Cc1nccn1C)C(=O)C1CC=CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O.C2HF3O2/c1-12(2)18(11-14-16-9-10-17(14)3)15(19)13-7-5-4-6-8-13;3-2(4,5)1(6)7/h4-5,9-10,12-13H,6-8,11H2,1-3H3;(H,6,7)
InChIKeyIHXLGGDXXIHFCX-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.15
Rot. Bonds4

About N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid

N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154885313) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154885313
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(Cc1nccn1C)C(=O)C1CC=CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O.C2HF3O2/c1-12(2)18(11-14-16-9-10-17(14)3)15(19)13-7-5-4-6-8-13;3-2(4,5)1(6)7/h4-5,9-10,12-13H,6-8,11H2,1-3H3;(H,6,7)
InChIKeyIHXLGGDXXIHFCX-UHFFFAOYSA-N
XLogP3.15
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-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-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid (CID 154885313) is N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid is CC(C)N(Cc1nccn1C)C(=O)C1CC=CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IHXLGGDXXIHFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.C2HF3O2/c1-12(2)18(11-14-16-9-10-17(14)3)15(19)13-7-5-4-6-8-13;3-2(4,5)1(6)7/h4-5,9-10,12-13H,6-8,11H2,1-3H3;(H,6,7).
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 375.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylcyclohex-3-ene-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).