4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol

C23H26F3N3O3 — CID 142885826

IUPAC4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol
SMILESCC(=O)Nc1ccc(CCC(C)(C)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1.CO
InChIInChI=1S/C22H22F3N3O2.CH4O/c1-14(29)27-17-7-4-15(5-8-17)10-11-21(2,3)20(30)28-18-9-6-16(13-26)19(12-18)22(23,24)25;1-2/h4-9,12H,10-11H2,1-3H3,(H,27,29)(H,28,30);2H,1H3
InChIKeyDJNZGSABERHMOT-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.74
Rot. Bonds6

About 4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol

4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol (PubChem CID 142885826) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol.

Molecular Properties

Compound Name4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol
PubChem CID142885826
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol
SMILESCC(=O)Nc1ccc(CCC(C)(C)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1.CO
InChIInChI=1S/C22H22F3N3O2.CH4O/c1-14(29)27-17-7-4-15(5-8-17)10-11-21(2,3)20(30)28-18-9-6-16(13-26)19(12-18)22(23,24)25;1-2/h4-9,12H,10-11H2,1-3H3,(H,27,29)(H,28,30);2H,1H3
InChIKeyDJNZGSABERHMOT-UHFFFAOYSA-N
XLogP4.74
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol?
The IUPAC name of 4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol (CID 142885826) is 4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol.
What is the SMILES notation for 4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol?
The canonical SMILES for 4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol is CC(=O)Nc1ccc(CCC(C)(C)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1.CO.
What is the InChIKey of 4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol?
The InChIKey is DJNZGSABERHMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2.CH4O/c1-14(29)27-17-7-4-15(5-8-17)10-11-21(2,3)20(30)28-18-9-6-16(13-26)19(12-18)22(23,24)25;1-2/h4-9,12H,10-11H2,1-3H3,(H,27,29)(H,28,30);2H,1H3.
What are the key properties of 4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol?
4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol has a molecular weight of 449.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide;methanol is sourced from PubChem (CID 142885826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).