2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide

C22H27F3N2O2 — CID 3046193

IUPAC2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCC(C)CNc1ccc(OCC(=O)NC(C)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H27F3N2O2/c1-15(2)13-26-19-7-9-20(10-8-19)29-14-21(28)27-16(3)11-17-5-4-6-18(12-17)22(23,24)25/h4-10,12,15-16,26H,11,13-14H2,1-3H3,(H,27,28)
InChIKeyQYBNRJYLNNZTEF-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.90
Rot. Bonds9

About 2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide

2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 3046193) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
PubChem CID3046193
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESCC(C)CNc1ccc(OCC(=O)NC(C)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H27F3N2O2/c1-15(2)13-26-19-7-9-20(10-8-19)29-14-21(28)27-16(3)11-17-5-4-6-18(12-17)22(23,24)25/h4-10,12,15-16,26H,11,13-14H2,1-3H3,(H,27,28)
InChIKeyQYBNRJYLNNZTEF-UHFFFAOYSA-N
XLogP4.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The IUPAC name of 2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (CID 3046193) is 2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is CC(C)CNc1ccc(OCC(=O)NC(C)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The InChIKey is QYBNRJYLNNZTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-15(2)13-26-19-7-9-20(10-8-19)29-14-21(28)27-16(3)11-17-5-4-6-18(12-17)22(23,24)25/h4-10,12,15-16,26H,11,13-14H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 408.46 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropylamino)phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 3046193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).