(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

C23H28F6N4O4 — CID 135318085

IUPAC(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27F3N4O2.C2HF3O2/c1-4-5-6-7-17(29)28(3)12-20-10-14(25-16(20)11-20)19(30)27-18-13(2)8-9-15(26-18)21(22,23)24;3-2(4,5)1(6)7/h4,8-9,14,16,25H,1,5-7,10-12H2,2-3H3,(H,26,27,30);(H,6,7)/t14-,16+,20-;/m0./s1
InChIKeyUMBIXHOUFKNVHV-XRAUHLRPSA-N
MW538.49 g/mol
LogP3.92
Rot. Bonds8

About (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 135318085) has the molecular formula C23H28F6N4O4 and a molecular weight of 538.49 g/mol. Its IUPAC name is (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID135318085
Molecular FormulaC23H28F6N4O4
Molecular Weight538.49 g/mol
Exact Mass538.20
IUPAC Name(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27F3N4O2.C2HF3O2/c1-4-5-6-7-17(29)28(3)12-20-10-14(25-16(20)11-20)19(30)27-18-13(2)8-9-15(26-18)21(22,23)24;3-2(4,5)1(6)7/h4,8-9,14,16,25H,1,5-7,10-12H2,2-3H3,(H,26,27,30);(H,6,7)/t14-,16+,20-;/m0./s1
InChIKeyUMBIXHOUFKNVHV-XRAUHLRPSA-N
XLogP3.92
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-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 (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 135318085) is (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is C=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UMBIXHOUFKNVHV-XRAUHLRPSA-N. The full InChI is InChI=1S/C21H27F3N4O2.C2HF3O2/c1-4-5-6-7-17(29)28(3)12-20-10-14(25-16(20)11-20)19(30)27-18-13(2)8-9-15(26-18)21(22,23)24;3-2(4,5)1(6)7/h4,8-9,14,16,25H,1,5-7,10-12H2,2-3H3,(H,26,27,30);(H,6,7)/t14-,16+,20-;/m0./s1.
What are the key properties of (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
(1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.49 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135318085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).