(E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide

C20H25F3N4O3 — CID 129144668

IUPAC(E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide
SMILESCC(C)/N=C(/C=C(\N)OCC(F)(F)F)C(=O)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1
InChIInChI=1S/C20H25F3N4O3/c1-11(2)26-16(8-17(24)29-10-20(21,22)23)19(28)27-13-5-3-12(4-6-13)18-15-7-14(30-18)9-25-15/h3-6,8,11,14-15,18,25H,7,9-10,24H2,1-2H3,(H,27,28)/b17-8+,26-16-/t14-,15-,18+/m1/s1
InChIKeyCNWRDEFJJLJLBW-SVYOUHGFSA-N
MW426.44 g/mol
LogP2.66
Rot. Bonds7

About (E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide

(E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide (PubChem CID 129144668) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is (E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide.

Molecular Properties

Compound Name(E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide
PubChem CID129144668
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name(E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide
SMILESCC(C)/N=C(/C=C(\N)OCC(F)(F)F)C(=O)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1
InChIInChI=1S/C20H25F3N4O3/c1-11(2)26-16(8-17(24)29-10-20(21,22)23)19(28)27-13-5-3-12(4-6-13)18-15-7-14(30-18)9-25-15/h3-6,8,11,14-15,18,25H,7,9-10,24H2,1-2H3,(H,27,28)/b17-8+,26-16-/t14-,15-,18+/m1/s1
InChIKeyCNWRDEFJJLJLBW-SVYOUHGFSA-N
XLogP2.66
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide?
The IUPAC name of (E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide (CID 129144668) is (E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide.
What is the SMILES notation for (E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide?
The canonical SMILES for (E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide is CC(C)/N=C(/C=C(\N)OCC(F)(F)F)C(=O)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1.
What is the InChIKey of (E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide?
The InChIKey is CNWRDEFJJLJLBW-SVYOUHGFSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-11(2)26-16(8-17(24)29-10-20(21,22)23)19(28)27-13-5-3-12(4-6-13)18-15-7-14(30-18)9-25-15/h3-6,8,11,14-15,18,25H,7,9-10,24H2,1-2H3,(H,27,28)/b17-8+,26-16-/t14-,15-,18+/m1/s1.
What are the key properties of (E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide?
(E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide has a molecular weight of 426.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-2-propan-2-ylimino-4-(2,2,2-trifluoroethoxy)but-3-enamide is sourced from PubChem (CID 129144668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).