[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone

C24H23F6N7O — CID 166476211

IUPAC[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone
SMILESCc1nnc2nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C(F)(F)F)(C1)C2)C3
InChIInChI=1S/C24H23F6N7O/c1-11(13-3-14(23(25,26)27)5-15(31)4-13)32-18-16-6-36(7-17(16)37-12(2)34-35-20(37)33-18)19(38)21-8-22(9-21,10-21)24(28,29)30/h3-5,11H,6-10,31H2,1-2H3,(H,32,33,35)
InChIKeyNKZVCPOMXMUNEB-UHFFFAOYSA-N
MW539.48 g/mol
LogP4.78
Rot. Bonds4

About [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone

[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone (PubChem CID 166476211) has the molecular formula C24H23F6N7O and a molecular weight of 539.48 g/mol. Its IUPAC name is [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone.

Molecular Properties

Compound Name[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone
PubChem CID166476211
Molecular FormulaC24H23F6N7O
Molecular Weight539.48 g/mol
Exact Mass539.19
IUPAC Name[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone
SMILESCc1nnc2nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C(F)(F)F)(C1)C2)C3
InChIInChI=1S/C24H23F6N7O/c1-11(13-3-14(23(25,26)27)5-15(31)4-13)32-18-16-6-36(7-17(16)37-12(2)34-35-20(37)33-18)19(38)21-8-22(9-21,10-21)24(28,29)30/h3-5,11H,6-10,31H2,1-2H3,(H,32,33,35)
InChIKeyNKZVCPOMXMUNEB-UHFFFAOYSA-N
XLogP4.78
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone?
The IUPAC name of [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone (CID 166476211) is [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone.
What is the SMILES notation for [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone?
The canonical SMILES for [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone is Cc1nnc2nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C(F)(F)F)(C1)C2)C3.
What is the InChIKey of [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone?
The InChIKey is NKZVCPOMXMUNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N7O/c1-11(13-3-14(23(25,26)27)5-15(31)4-13)32-18-16-6-36(7-17(16)37-12(2)34-35-20(37)33-18)19(38)21-8-22(9-21,10-21)24(28,29)30/h3-5,11H,6-10,31H2,1-2H3,(H,32,33,35).
What are the key properties of [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone?
[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone has a molecular weight of 539.48 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone is sourced from PubChem (CID 166476211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).