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

C23H25ClF3N3O2 — CID 44524653

IUPACN-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCN(CC(C)(C)C)c2ccc(C#N)c(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C23H25ClF3N3O2/c1-15(31)29-17-6-8-21(20(24)11-17)32-10-9-30(14-22(2,3)4)18-7-5-16(13-28)19(12-18)23(25,26)27/h5-8,11-12H,9-10,14H2,1-4H3,(H,29,31)
InChIKeyVJWKYMZAYNTKOF-UHFFFAOYSA-N
MW467.92 g/mol
LogP6.12
Rot. Bonds7

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

N-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide (PubChem CID 44524653) has the molecular formula C23H25ClF3N3O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is N-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
PubChem CID44524653
Molecular FormulaC23H25ClF3N3O2
Molecular Weight467.92 g/mol
Exact Mass467.16
IUPAC NameN-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCN(CC(C)(C)C)c2ccc(C#N)c(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C23H25ClF3N3O2/c1-15(31)29-17-6-8-21(20(24)11-17)32-10-9-30(14-22(2,3)4)18-7-5-16(13-28)19(12-18)23(25,26)27/h5-8,11-12H,9-10,14H2,1-4H3,(H,29,31)
InChIKeyVJWKYMZAYNTKOF-UHFFFAOYSA-N
XLogP6.12
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.92
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide (CID 44524653) is N-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCCN(CC(C)(C)C)c2ccc(C#N)c(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide?
The InChIKey is VJWKYMZAYNTKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O2/c1-15(31)29-17-6-8-21(20(24)11-17)32-10-9-30(14-22(2,3)4)18-7-5-16(13-28)19(12-18)23(25,26)27/h5-8,11-12H,9-10,14H2,1-4H3,(H,29,31).
What are the key properties of N-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide?
N-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide has a molecular weight of 467.92 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 44524653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).