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

C22H16F6N2O2 — CID 137260533

IUPACN-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide
SMILESO=C1NC2=C/C(=N/C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CC2C2=C1CCCC2
InChIInChI=1S/C22H16F6N2O2/c23-21(24,25)12-7-11(8-13(9-12)22(26,27)28)19(31)29-14-5-6-16-15-3-1-2-4-17(15)20(32)30-18(16)10-14/h5-10,16H,1-4H2,(H,30,32)/b29-14+
InChIKeyQWISXPXACIJMCT-IPPBACCNSA-N
MW454.37 g/mol
LogP5.38
Rot. Bonds1

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

N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 137260533) has the molecular formula C22H16F6N2O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide
PubChem CID137260533
Molecular FormulaC22H16F6N2O2
Molecular Weight454.37 g/mol
Exact Mass454.11
IUPAC NameN-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide
SMILESO=C1NC2=C/C(=N/C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C=CC2C2=C1CCCC2
InChIInChI=1S/C22H16F6N2O2/c23-21(24,25)12-7-11(8-13(9-12)22(26,27)28)19(31)29-14-5-6-16-15-3-1-2-4-17(15)20(32)30-18(16)10-14/h5-10,16H,1-4H2,(H,30,32)/b29-14+
InChIKeyQWISXPXACIJMCT-IPPBACCNSA-N
XLogP5.38
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.38
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-(trifluoromethyl)benzamide
CID 137260531
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)-3-(tetrazol-1-yl)benzamide
CID 137260422
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)-2,5-dichlorobenzamide
CID 137259756
N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-methylpropanamide
CID 137259385
2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one
CID 71502066
3,5-bis(trifluoromethyl)benzoyl isothiocyanate
CID 16776495
(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87478279
2-[methyl(methylsulfonyl)amino]-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)acetamide
CID 137259295
1-(3-fluoroprop-1-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 154323522

Frequently Asked Questions

What is the IUPAC name of N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide (CID 137260533) is N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide is O=C1NC2=C/C(=N/C(=O)c3cc(C(F)(F)F)cc(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)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is QWISXPXACIJMCT-IPPBACCNSA-N. The full InChI is InChI=1S/C22H16F6N2O2/c23-21(24,25)12-7-11(8-13(9-12)22(26,27)28)19(31)29-14-5-6-16-15-3-1-2-4-17(15)20(32)30-18(16)10-14/h5-10,16H,1-4H2,(H,30,32)/b29-14+.
What are the key properties of N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide?
N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 454.37 g/mol, XLogP of 5.38, 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)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 137260533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).