4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide

C22H23F3N2O4 — CID 71685323

IUPAC4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)NC(C)COc1ccccc1C(F)(F)F
InChIInChI=1S/C22H23F3N2O4/c1-15(14-31-18-7-4-3-6-17(18)22(23,24)25)27-21(28)8-5-11-30-19-10-9-16(13-26)12-20(19)29-2/h3-4,6-7,9-10,12,15H,5,8,11,14H2,1-2H3,(H,27,28)
InChIKeyJHAUDAXDHBRTJH-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.33
Rot. Bonds10

About 4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide

4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide (PubChem CID 71685323) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide
PubChem CID71685323
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)NC(C)COc1ccccc1C(F)(F)F
InChIInChI=1S/C22H23F3N2O4/c1-15(14-31-18-7-4-3-6-17(18)22(23,24)25)27-21(28)8-5-11-30-19-10-9-16(13-26)12-20(19)29-2/h3-4,6-7,9-10,12,15H,5,8,11,14H2,1-2H3,(H,27,28)
InChIKeyJHAUDAXDHBRTJH-UHFFFAOYSA-N
XLogP4.33
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide?
The IUPAC name of 4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide (CID 71685323) is 4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide.
What is the SMILES notation for 4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide?
The canonical SMILES for 4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide is COc1cc(C#N)ccc1OCCCC(=O)NC(C)COc1ccccc1C(F)(F)F.
What is the InChIKey of 4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide?
The InChIKey is JHAUDAXDHBRTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-15(14-31-18-7-4-3-6-17(18)22(23,24)25)27-21(28)8-5-11-30-19-10-9-16(13-26)12-20(19)29-2/h3-4,6-7,9-10,12,15H,5,8,11,14H2,1-2H3,(H,27,28).
What are the key properties of 4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide?
4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide has a molecular weight of 436.43 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-methoxyphenoxy)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]butanamide is sourced from PubChem (CID 71685323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).