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

C21H19F6N3O — CID 11546736

IUPACN-[4-[3-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F6N3O/c1-14(31)29-17-7-4-15(5-8-17)3-2-10-30(13-20(22,23)24)18-9-6-16(12-28)19(11-18)21(25,26)27/h4-9,11H,2-3,10,13H2,1H3,(H,29,31)
InChIKeyWNDIVCLBKYYRFG-UHFFFAOYSA-N
MW443.39 g/mol
LogP5.54
Rot. Bonds7

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

N-[4-[3-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide (PubChem CID 11546736) has the molecular formula C21H19F6N3O and a molecular weight of 443.39 g/mol. Its IUPAC name is N-[4-[3-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide
PubChem CID11546736
Molecular FormulaC21H19F6N3O
Molecular Weight443.39 g/mol
Exact Mass443.14
IUPAC NameN-[4-[3-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F6N3O/c1-14(31)29-17-7-4-15(5-8-17)3-2-10-30(13-20(22,23)24)18-9-6-16(12-28)19(11-18)21(25,26)27/h4-9,11H,2-3,10,13H2,1H3,(H,29,31)
InChIKeyWNDIVCLBKYYRFG-UHFFFAOYSA-N
XLogP5.54
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.54
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-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide (CID 11546736) is N-[4-[3-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide is CC(=O)Nc1ccc(CCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-[3-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide?
The InChIKey is WNDIVCLBKYYRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O/c1-14(31)29-17-7-4-15(5-8-17)3-2-10-30(13-20(22,23)24)18-9-6-16(12-28)19(11-18)21(25,26)27/h4-9,11H,2-3,10,13H2,1H3,(H,29,31).
What are the key properties of N-[4-[3-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide?
N-[4-[3-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide has a molecular weight of 443.39 g/mol, XLogP of 5.54, 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-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propyl]phenyl]acetamide is sourced from PubChem (CID 11546736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).