N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide

C20H17F6N3O2 — CID 44529280

IUPACN-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H17F6N3O2/c1-13(30)28-15-3-5-16(6-4-15)31-9-8-29(12-19(21,22)23)18-7-2-14(11-27)10-17(18)20(24,25)26/h2-7,10H,8-9,12H2,1H3,(H,28,30)
InChIKeyJHKYJDDFOUODSI-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.98
Rot. Bonds7

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

N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide (PubChem CID 44529280) has the molecular formula C20H17F6N3O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
PubChem CID44529280
Molecular FormulaC20H17F6N3O2
Molecular Weight445.36 g/mol
Exact Mass445.12
IUPAC NameN-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H17F6N3O2/c1-13(30)28-15-3-5-16(6-4-15)31-9-8-29(12-19(21,22)23)18-7-2-14(11-27)10-17(18)20(24,25)26/h2-7,10H,8-9,12H2,1H3,(H,28,30)
InChIKeyJHKYJDDFOUODSI-UHFFFAOYSA-N
XLogP4.98
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide (CID 44529280) is N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide?
The InChIKey is JHKYJDDFOUODSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O2/c1-13(30)28-15-3-5-16(6-4-15)31-9-8-29(12-19(21,22)23)18-7-2-14(11-27)10-17(18)20(24,25)26/h2-7,10H,8-9,12H2,1H3,(H,28,30).
What are the key properties of N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide?
N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide has a molecular weight of 445.36 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 44529280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).