N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C28H18F6N2O — CID 74423812

IUPACN-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1ccc2cccnc2c1
InChIInChI=1S/C28H18F6N2O/c29-27(30,31)21-11-6-18(7-12-21)24(19-8-13-22(14-9-19)28(32,33)34)4-1-5-26(37)36-23-15-10-20-3-2-16-35-25(20)17-23/h1-17H,(H,36,37)
InChIKeyQKCMUOIQNXXYFB-UHFFFAOYSA-N
MW512.45 g/mol
LogP7.90
Rot. Bonds5

About N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 74423812) has the molecular formula C28H18F6N2O and a molecular weight of 512.45 g/mol. Its IUPAC name is N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound NameN-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID74423812
Molecular FormulaC28H18F6N2O
Molecular Weight512.45 g/mol
Exact Mass512.13
IUPAC NameN-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1ccc2cccnc2c1
InChIInChI=1S/C28H18F6N2O/c29-27(30,31)21-11-6-18(7-12-21)24(19-8-13-22(14-9-19)28(32,33)34)4-1-5-26(37)36-23-15-10-20-3-2-16-35-25(20)17-23/h1-17H,(H,36,37)
InChIKeyQKCMUOIQNXXYFB-UHFFFAOYSA-N
XLogP7.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(2E)-5,5-bis[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]penta-2,4-dienamide
CID 87598611
N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 91490722
(2E,4E)-N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 57386569
(2E,4Z)-N-(3-aminophenyl)-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87598047
(2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87600173
(2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 25059898
N-(3-formyl-4-pyridinyl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 91310683
(2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 86633267
N-quinolin-7-yl-2-[7-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-ylidene]acetamide
CID 67039113
N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76533584
(2E)-N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 86633258
N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 90856119

Frequently Asked Questions

What is the IUPAC name of N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 74423812) is N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is O=C(C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1ccc2cccnc2c1.
What is the InChIKey of N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is QKCMUOIQNXXYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N2O/c29-27(30,31)21-11-6-18(7-12-21)24(19-8-13-22(14-9-19)28(32,33)34)4-1-5-26(37)36-23-15-10-20-3-2-16-35-25(20)17-23/h1-17H,(H,36,37).
What are the key properties of N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 512.45 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-quinolin-7-yl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 74423812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).