2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide

C21H22F3N3O — CID 11668233

IUPAC2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
SMILESCCCN(CC(=O)N[C@@H](C)c1ccccc1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O/c1-3-11-27(14-20(28)26-15(2)16-7-5-4-6-8-16)18-10-9-17(13-25)19(12-18)21(22,23)24/h4-10,12,15H,3,11,14H2,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyWPRLSRXINRMCQM-HNNXBMFYSA-N
MW389.42 g/mol
LogP4.67
Rot. Bonds7

About 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide

2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 11668233) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID11668233
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
SMILESCCCN(CC(=O)N[C@@H](C)c1ccccc1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O/c1-3-11-27(14-20(28)26-15(2)16-7-5-4-6-8-16)18-10-9-17(13-25)19(12-18)21(22,23)24/h4-10,12,15H,3,11,14H2,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyWPRLSRXINRMCQM-HNNXBMFYSA-N
XLogP4.67
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
CID 59557105
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide
CID 61452628
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 166750218
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide
CID 68633426
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
CID 87696939
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate
CID 11749814
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 11668012
2-cyano-N-[(1R)-1-phenylethyl]acetamide
CID 2164179

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide (CID 11668233) is 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide is CCCN(CC(=O)N[C@@H](C)c1ccccc1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is WPRLSRXINRMCQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-3-11-27(14-20(28)26-15(2)16-7-5-4-6-8-16)18-10-9-17(13-25)19(12-18)21(22,23)24/h4-10,12,15H,3,11,14H2,1-2H3,(H,26,28)/t15-/m0/s1.
What are the key properties of 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide?
2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 389.42 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 11668233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).