4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine

C24H18F4N4O2S — CID 90965232

IUPAC4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine
SMILES[H]/N=C/C1/C(=N/[H])CC2c3ccc(-c4ccc(F)cc4)cc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H18F4N4O2S/c25-15-4-1-13(2-5-15)14-3-7-17-18(9-14)23-19(11-29)20(30)10-21(17)32(23)35(33,34)16-6-8-22(31-12-16)24(26,27)28/h1-9,11-12,19,21,23,29-30H,10H2/b29-11+,30-20+
InChIKeyLMPNBMNMYCPGIA-XYNCXFNKSA-N
MW502.49 g/mol
LogP5.38
Rot. Bonds4

About 4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine

4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine (PubChem CID 90965232) has the molecular formula C24H18F4N4O2S and a molecular weight of 502.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine
PubChem CID90965232
Molecular FormulaC24H18F4N4O2S
Molecular Weight502.49 g/mol
Exact Mass502.11
IUPAC Name4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine
SMILES[H]/N=C/C1/C(=N/[H])CC2c3ccc(-c4ccc(F)cc4)cc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H18F4N4O2S/c25-15-4-1-13(2-5-15)14-3-7-17-18(9-14)23-19(11-29)20(30)10-21(17)32(23)35(33,34)16-6-8-22(31-12-16)24(26,27)28/h1-9,11-12,19,21,23,29-30H,10H2/b29-11+,30-20+
InChIKeyLMPNBMNMYCPGIA-XYNCXFNKSA-N
XLogP5.38
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine with MolForge

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Related Compounds

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US9656955, Example 500
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CID 16823481
N-[[4-(2-fluorophenyl)-2-phenyl-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 73353939
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CID 154717824
4-methyl-N-[phenyl-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
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CID 3320192
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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine?
The IUPAC name of 4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine (CID 90965232) is 4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine.
What is the SMILES notation for 4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine?
The canonical SMILES for 4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine is [H]/N=C/C1/C(=N/[H])CC2c3ccc(-c4ccc(F)cc4)cc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine?
The InChIKey is LMPNBMNMYCPGIA-XYNCXFNKSA-N. The full InChI is InChI=1S/C24H18F4N4O2S/c25-15-4-1-13(2-5-15)14-3-7-17-18(9-14)23-19(11-29)20(30)10-21(17)32(23)35(33,34)16-6-8-22(31-12-16)24(26,27)28/h1-9,11-12,19,21,23,29-30H,10H2/b29-11+,30-20+.
What are the key properties of 4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine?
4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine has a molecular weight of 502.49 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-11-methanimidoyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-imine is sourced from PubChem (CID 90965232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).