3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide

C21H19F3N4O2 — CID 166750218

IUPAC3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
SMILESCCCN(CC(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C21H19F3N4O2/c1-2-9-28(17-7-3-14(11-25)4-8-17)13-19(29)20(30)27-16-6-5-15(12-26)18(10-16)21(22,23)24/h3-8,10,19,29H,2,9,13H2,1H3,(H,27,30)
InChIKeyRFGNBQBSMLXZSA-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.66
Rot. Bonds7

About 3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide

3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide (PubChem CID 166750218) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
PubChem CID166750218
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
SMILESCCCN(CC(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C21H19F3N4O2/c1-2-9-28(17-7-3-14(11-25)4-8-17)13-19(29)20(30)27-16-6-5-15(12-26)18(10-16)21(22,23)24/h3-8,10,19,29H,2,9,13H2,1H3,(H,27,30)
InChIKeyRFGNBQBSMLXZSA-UHFFFAOYSA-N
XLogP3.66
TPSA100.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
CID 159924354
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide
CID 56584076
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
CID 11668233
N-(4-cyanophenyl)-2-[propan-2-yl(propyl)amino]propanamide
CID 43269553
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401
(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide
CID 2462077

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The IUPAC name of 3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide (CID 166750218) is 3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide.
What is the SMILES notation for 3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The canonical SMILES for 3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide is CCCN(CC(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The InChIKey is RFGNBQBSMLXZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-2-9-28(17-7-3-14(11-25)4-8-17)13-19(29)20(30)27-16-6-5-15(12-26)18(10-16)21(22,23)24/h3-8,10,19,29H,2,9,13H2,1H3,(H,27,30).
What are the key properties of 3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide has a molecular weight of 416.40 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide is sourced from PubChem (CID 166750218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).