N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide

C22H19ClF4N2O — CID 143473319

IUPACN-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide
SMILESC=C/C=C(\C=C)C[C@](NC(C)=O)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C22H19ClF4N2O/c1-4-6-15(5-2)12-21(29-14(3)30,20-8-7-18(23)13-28-20)16-9-17(22(25,26)27)11-19(24)10-16/h4-11,13H,1-2,12H2,3H3,(H,29,30)/b15-6+/t21-/m0/s1
InChIKeySFZTWBHXNGDIAX-QMNUCZKJSA-N
MW438.85 g/mol
LogP5.96
Rot. Bonds7

About N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide

N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide (PubChem CID 143473319) has the molecular formula C22H19ClF4N2O and a molecular weight of 438.85 g/mol. Its IUPAC name is N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide.

Molecular Properties

Compound NameN-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide
PubChem CID143473319
Molecular FormulaC22H19ClF4N2O
Molecular Weight438.85 g/mol
Exact Mass438.11
IUPAC NameN-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide
SMILESC=C/C=C(\C=C)C[C@](NC(C)=O)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C22H19ClF4N2O/c1-4-6-15(5-2)12-21(29-14(3)30,20-8-7-18(23)13-28-20)16-9-17(22(25,26)27)11-19(24)10-16/h4-11,13H,1-2,12H2,3H3,(H,29,30)/b15-6+/t21-/m0/s1
InChIKeySFZTWBHXNGDIAX-QMNUCZKJSA-N
XLogP5.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.85
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide?
The IUPAC name of N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide (CID 143473319) is N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide.
What is the SMILES notation for N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide?
The canonical SMILES for N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide is C=C/C=C(\C=C)C[C@](NC(C)=O)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide?
The InChIKey is SFZTWBHXNGDIAX-QMNUCZKJSA-N. The full InChI is InChI=1S/C22H19ClF4N2O/c1-4-6-15(5-2)12-21(29-14(3)30,20-8-7-18(23)13-28-20)16-9-17(22(25,26)27)11-19(24)10-16/h4-11,13H,1-2,12H2,3H3,(H,29,30)/b15-6+/t21-/m0/s1.
What are the key properties of N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide?
N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide has a molecular weight of 438.85 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3Z)-1-(5-chloro-2-pyridinyl)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]acetamide is sourced from PubChem (CID 143473319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).