N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide

C24H28F3N3O — CID 11546496

IUPACN-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCCN(CC(C)(C)C)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H28F3N3O/c1-17(31)29-20-10-7-18(8-11-20)6-5-13-30(16-23(2,3)4)21-12-9-19(15-28)22(14-21)24(25,26)27/h7-12,14H,5-6,13,16H2,1-4H3,(H,29,31)
InChIKeyOOTGPGRZIAYEDE-UHFFFAOYSA-N
MW431.50 g/mol
LogP6.02
Rot. Bonds7

About N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide

N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide (PubChem CID 11546496) has the molecular formula C24H28F3N3O and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide
PubChem CID11546496
Molecular FormulaC24H28F3N3O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC NameN-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCCN(CC(C)(C)C)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H28F3N3O/c1-17(31)29-20-10-7-18(8-11-20)6-5-13-30(16-23(2,3)4)21-12-9-19(15-28)22(14-21)24(25,26)27/h7-12,14H,5-6,13,16H2,1-4H3,(H,29,31)
InChIKeyOOTGPGRZIAYEDE-UHFFFAOYSA-N
XLogP6.02
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide (CID 11546496) is N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide is CC(=O)Nc1ccc(CCCN(CC(C)(C)C)c2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide?
The InChIKey is OOTGPGRZIAYEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O/c1-17(31)29-20-10-7-18(8-11-20)6-5-13-30(16-23(2,3)4)21-12-9-19(15-28)22(14-21)24(25,26)27/h7-12,14H,5-6,13,16H2,1-4H3,(H,29,31).
What are the key properties of N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide?
N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide has a molecular weight of 431.50 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide is sourced from PubChem (CID 11546496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).