2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide

C25H27F3N2O3 — CID 162581315

IUPAC2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide
SMILESCC(C)CC(Oc1ccc(C2C=N2)c(C(F)(F)F)c1)C(=O)NCC1Cc2ccccc2CO1
InChIInChI=1S/C25H27F3N2O3/c1-15(2)9-23(24(31)30-12-19-10-16-5-3-4-6-17(16)14-32-19)33-18-7-8-20(22-13-29-22)21(11-18)25(26,27)28/h3-8,11,13,15,19,22-23H,9-10,12,14H2,1-2H3,(H,30,31)
InChIKeyPAEYZYUBMNLHSK-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.88
Rot. Bonds8

About 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide

2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide (PubChem CID 162581315) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide
PubChem CID162581315
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide
SMILESCC(C)CC(Oc1ccc(C2C=N2)c(C(F)(F)F)c1)C(=O)NCC1Cc2ccccc2CO1
InChIInChI=1S/C25H27F3N2O3/c1-15(2)9-23(24(31)30-12-19-10-16-5-3-4-6-17(16)14-32-19)33-18-7-8-20(22-13-29-22)21(11-18)25(26,27)28/h3-8,11,13,15,19,22-23H,9-10,12,14H2,1-2H3,(H,30,31)
InChIKeyPAEYZYUBMNLHSK-UHFFFAOYSA-N
XLogP4.88
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide?
The IUPAC name of 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide (CID 162581315) is 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide.
What is the SMILES notation for 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide?
The canonical SMILES for 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide is CC(C)CC(Oc1ccc(C2C=N2)c(C(F)(F)F)c1)C(=O)NCC1Cc2ccccc2CO1.
What is the InChIKey of 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide?
The InChIKey is PAEYZYUBMNLHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-15(2)9-23(24(31)30-12-19-10-16-5-3-4-6-17(16)14-32-19)33-18-7-8-20(22-13-29-22)21(11-18)25(26,27)28/h3-8,11,13,15,19,22-23H,9-10,12,14H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide?
2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide has a molecular weight of 460.50 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide is sourced from PubChem (CID 162581315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).