2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide

C22H23F3N2O3 — CID 143123217

IUPAC2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide
SMILESCc1ccc(NC(=O)C(CC(C)C)Oc2ccc(C3C=N3)c(C(F)(F)F)c2)cc1O
InChIInChI=1S/C22H23F3N2O3/c1-12(2)8-20(21(29)27-14-5-4-13(3)19(28)9-14)30-15-6-7-16(18-11-26-18)17(10-15)22(23,24)25/h4-7,9-12,18,20,28H,8H2,1-3H3,(H,27,29)
InChIKeyRNWJPDVVDORCAM-UHFFFAOYSA-N
MW420.43 g/mol
LogP5.28
Rot. Bonds7

About 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide

2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide (PubChem CID 143123217) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide
PubChem CID143123217
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide
SMILESCc1ccc(NC(=O)C(CC(C)C)Oc2ccc(C3C=N3)c(C(F)(F)F)c2)cc1O
InChIInChI=1S/C22H23F3N2O3/c1-12(2)8-20(21(29)27-14-5-4-13(3)19(28)9-14)30-15-6-7-16(18-11-26-18)17(10-15)22(23,24)25/h4-7,9-12,18,20,28H,8H2,1-3H3,(H,27,29)
InChIKeyRNWJPDVVDORCAM-UHFFFAOYSA-N
XLogP5.28
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.28
H-Bond Donors ≤ 52
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-hydroxy-4-methylphenyl)-4-methylpentanamide?
The IUPAC name of 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide (CID 143123217) is 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide.
What is the SMILES notation for 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide?
The canonical SMILES for 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide is Cc1ccc(NC(=O)C(CC(C)C)Oc2ccc(C3C=N3)c(C(F)(F)F)c2)cc1O.
What is the InChIKey of 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide?
The InChIKey is RNWJPDVVDORCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-12(2)8-20(21(29)27-14-5-4-13(3)19(28)9-14)30-15-6-7-16(18-11-26-18)17(10-15)22(23,24)25/h4-7,9-12,18,20,28H,8H2,1-3H3,(H,27,29).
What are the key properties of 2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide?
2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3-hydroxy-4-methylphenyl)-4-methylpentanamide has a molecular weight of 420.43 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 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-hydroxy-4-methylphenyl)-4-methylpentanamide is sourced from PubChem (CID 143123217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).