N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide

C22H28F3N3O2 — CID 158028042

IUPACN-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide
SMILESC=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2
InChIInChI=1S/C22H28F3N3O2/c1-4-5-6-7-20(30)28(3)13-21-11-16(27-19(21)12-21)17(29)10-15-14(2)8-9-18(26-15)22(23,24)25/h4,8-9,16,19,27H,1,5-7,10-13H2,2-3H3/t16-,19+,21-/m0/s1
InChIKeyNUBXZPFBCXJAGD-SCWSEQNSSA-N
MW423.48 g/mol
LogP3.46
Rot. Bonds9

About N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide

N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide (PubChem CID 158028042) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide.

Molecular Properties

Compound NameN-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide
PubChem CID158028042
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC NameN-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide
SMILESC=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2
InChIInChI=1S/C22H28F3N3O2/c1-4-5-6-7-20(30)28(3)13-21-11-16(27-19(21)12-21)17(29)10-15-14(2)8-9-18(26-15)22(23,24)25/h4,8-9,16,19,27H,1,5-7,10-13H2,2-3H3/t16-,19+,21-/m0/s1
InChIKeyNUBXZPFBCXJAGD-SCWSEQNSSA-N
XLogP3.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide 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-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide?
The IUPAC name of N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide (CID 158028042) is N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide.
What is the SMILES notation for N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide?
The canonical SMILES for N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide is C=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.
What is the InChIKey of N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide?
The InChIKey is NUBXZPFBCXJAGD-SCWSEQNSSA-N. The full InChI is InChI=1S/C22H28F3N3O2/c1-4-5-6-7-20(30)28(3)13-21-11-16(27-19(21)12-21)17(29)10-15-14(2)8-9-18(26-15)22(23,24)25/h4,8-9,16,19,27H,1,5-7,10-13H2,2-3H3/t16-,19+,21-/m0/s1.
What are the key properties of N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide?
N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide has a molecular weight of 423.48 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]hex-5-enamide is sourced from PubChem (CID 158028042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).