5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C26H30F3N3O2 — CID 91067845

IUPAC5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C=C=Cc2ccc(N(CC)CC)cc2)c(C(F)(F)F)c(C#N)c1=O
InChIInChI=1S/C26H30F3N3O2/c1-4-7-8-9-17-32-24(33)21(23(26(27,28)29)22(18-30)25(32)34)12-10-11-19-13-15-20(16-14-19)31(5-2)6-3/h11-16,33H,4-9,17H2,1-3H3
InChIKeyPPVGUKMWEYCCJK-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.20
Rot. Bonds10

About 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 91067845) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID91067845
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C=C=Cc2ccc(N(CC)CC)cc2)c(C(F)(F)F)c(C#N)c1=O
InChIInChI=1S/C26H30F3N3O2/c1-4-7-8-9-17-32-24(33)21(23(26(27,28)29)22(18-30)25(32)34)12-10-11-19-13-15-20(16-14-19)31(5-2)6-3/h11-16,33H,4-9,17H2,1-3H3
InChIKeyPPVGUKMWEYCCJK-UHFFFAOYSA-N
XLogP6.20
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Teriflunomide
CID 54684141
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CID 54677977
(E)-2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)-2-butenamide
CID 54714524
1-(m-Trifluorophenyl)piperazine, 13
CID 42618274
(E)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile
CID 2373103
(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoic acid
CID 8272111
(E)-2-cyano-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
CID 19772866
N-[4-(Trifluoromethyl)phenyl]-2-cyano-3-hydroxy-2,4-pentadienamide
CID 54704709
(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hexa-2,5-dienamide
CID 54708471
N-[4-(Trifluoromethyl)phenyl]-2-cyano-3-hydroxy-4-methyl-2-pentenamide
CID 54708594
N-[4-(Trifluoromethyl)phenyl]-2-cyano-3-hydroxy-2-penten-4-ynamide
CID 54710947
(2Z)-2-cyano-3-hydroxy-4-methyl-N-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 54723324

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 91067845) is 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCCCCCn1c(O)c(C=C=Cc2ccc(N(CC)CC)cc2)c(C(F)(F)F)c(C#N)c1=O.
What is the InChIKey of 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is PPVGUKMWEYCCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-4-7-8-9-17-32-24(33)21(23(26(27,28)29)22(18-30)25(32)34)12-10-11-19-13-15-20(16-14-19)31(5-2)6-3/h11-16,33H,4-9,17H2,1-3H3.
What are the key properties of 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 473.54 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 91067845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).