N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide

C27H19F3N2O3S — CID 90900061

IUPACN-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide
SMILESO=C(C=CC=C(c1ccccc1)c1ccc(S(=O)(=O)C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C27H19F3N2O3S/c28-27(29,30)36(34,35)22-14-12-20(13-15-22)23(19-6-2-1-3-7-19)9-5-11-26(33)32-25-10-4-8-21-18-31-17-16-24(21)25/h1-18H,(H,32,33)
InChIKeyPAILATFCIAPLPG-UHFFFAOYSA-N
MW508.52 g/mol
LogP6.15
Rot. Bonds6

About N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide

N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide (PubChem CID 90900061) has the molecular formula C27H19F3N2O3S and a molecular weight of 508.52 g/mol. Its IUPAC name is N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound NameN-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide
PubChem CID90900061
Molecular FormulaC27H19F3N2O3S
Molecular Weight508.52 g/mol
Exact Mass508.11
IUPAC NameN-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide
SMILESO=C(C=CC=C(c1ccccc1)c1ccc(S(=O)(=O)C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C27H19F3N2O3S/c28-27(29,30)36(34,35)22-14-12-20(13-15-22)23(19-6-2-1-3-7-19)9-5-11-26(33)32-25-10-4-8-21-18-31-17-16-24(21)25/h1-18H,(H,32,33)
InChIKeyPAILATFCIAPLPG-UHFFFAOYSA-N
XLogP6.15
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-isoquinolin-5-yl-5,5-diphenylpenta-2,4-dienamide
CID 76533383
(2E,4E)-N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 57386569
(2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87600173
(2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 86633267
N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76533584
5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide
CID 91311613
(2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide
CID 87599291
(2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87598148
(2E,4E)-N-isoquinolin-5-yl-5-(5-methylfuran-2-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87598371
N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76534089
(Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 10021149
2-[[(2E)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoyl]amino]benzoic acid
CID 87599332

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide?
The IUPAC name of N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide (CID 90900061) is N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide is O=C(C=CC=C(c1ccccc1)c1ccc(S(=O)(=O)C(F)(F)F)cc1)Nc1cccc2cnccc12.
What is the InChIKey of N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide?
The InChIKey is PAILATFCIAPLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O3S/c28-27(29,30)36(34,35)22-14-12-20(13-15-22)23(19-6-2-1-3-7-19)9-5-11-26(33)32-25-10-4-8-21-18-31-17-16-24(21)25/h1-18H,(H,32,33).
What are the key properties of N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide?
N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide has a molecular weight of 508.52 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 90900061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).