N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide

C21H17F3N2O2 — CID 137260531

IUPACN-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide
SMILESO=C1NC2=C/C(=N/C(=O)c3cccc(C(F)(F)F)c3)C=CC2C2=C1CCCC2
InChIInChI=1S/C21H17F3N2O2/c22-21(23,24)13-5-3-4-12(10-13)19(27)25-14-8-9-16-15-6-1-2-7-17(15)20(28)26-18(16)11-14/h3-5,8-11,16H,1-2,6-7H2,(H,26,28)/b25-14+
InChIKeyUPDMGFUVKJNEPY-AFUMVMLFSA-N
MW386.37 g/mol
LogP4.36
Rot. Bonds1

About N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide

N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide (PubChem CID 137260531) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide
PubChem CID137260531
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC NameN-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide
SMILESO=C1NC2=C/C(=N/C(=O)c3cccc(C(F)(F)F)c3)C=CC2C2=C1CCCC2
InChIInChI=1S/C21H17F3N2O2/c22-21(23,24)13-5-3-4-12(10-13)19(27)25-14-8-9-16-15-6-1-2-7-17(15)20(28)26-18(16)11-14/h3-5,8-11,16H,1-2,6-7H2,(H,26,28)/b25-14+
InChIKeyUPDMGFUVKJNEPY-AFUMVMLFSA-N
XLogP4.36
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide
CID 137260533
N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(tetrazol-1-yl)benzamide
CID 137260422
2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide
CID 137260457
N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)adamantane-1-carboxamide
CID 137260470
2-(4-chlorophenoxy)-2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)propanamide
CID 137260537
4-butoxy-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)benzamide
CID 156590270
N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-(dimethylamino)benzamide
CID 137259849
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
(2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 116580532
2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid
CID 71536187
N-(1-cyanocyclohexyl)-3-(trifluoromethyl)benzamide
CID 60592180
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741

Frequently Asked Questions

What is the IUPAC name of N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide (CID 137260531) is N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide is O=C1NC2=C/C(=N/C(=O)c3cccc(C(F)(F)F)c3)C=CC2C2=C1CCCC2.
What is the InChIKey of N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is UPDMGFUVKJNEPY-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c22-21(23,24)13-5-3-4-12(10-13)19(27)25-14-8-9-16-15-6-1-2-7-17(15)20(28)26-18(16)11-14/h3-5,8-11,16H,1-2,6-7H2,(H,26,28)/b25-14+.
What are the key properties of N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide?
N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 386.37 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 137260531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).