2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide

C25H27F3N2O2 — CID 162581331

IUPAC2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide
SMILESCC(C)=CC(Oc1ccc(C2C=N2)c(C(F)(F)F)c1)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C25H27F3N2O2/c1-16(2)12-23(24(31)30(17(3)4)15-18-8-6-5-7-9-18)32-19-10-11-20(22-14-29-22)21(13-19)25(26,27)28/h5-14,17,22-23H,15H2,1-4H3
InChIKeyINWPNWZTTSVFPS-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.98
Rot. Bonds8

About 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide

2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide (PubChem CID 162581331) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide.

Molecular Properties

Compound Name2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide
PubChem CID162581331
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide
SMILESCC(C)=CC(Oc1ccc(C2C=N2)c(C(F)(F)F)c1)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C25H27F3N2O2/c1-16(2)12-23(24(31)30(17(3)4)15-18-8-6-5-7-9-18)32-19-10-11-20(22-14-29-22)21(13-19)25(26,27)28/h5-14,17,22-23H,15H2,1-4H3
InChIKeyINWPNWZTTSVFPS-UHFFFAOYSA-N
XLogP5.98
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide?
The IUPAC name of 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide (CID 162581331) is 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide.
What is the SMILES notation for 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide?
The canonical SMILES for 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide is CC(C)=CC(Oc1ccc(C2C=N2)c(C(F)(F)F)c1)C(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide?
The InChIKey is INWPNWZTTSVFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c1-16(2)12-23(24(31)30(17(3)4)15-18-8-6-5-7-9-18)32-19-10-11-20(22-14-29-22)21(13-19)25(26,27)28/h5-14,17,22-23H,15H2,1-4H3.
What are the key properties of 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide?
2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide has a molecular weight of 444.50 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-benzyl-4-methyl-N-propan-2-ylpent-3-enamide is sourced from PubChem (CID 162581331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).