[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[2.1.1]hexanyl]methanone

C25H25F6N7O — CID 166476270

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[2.1.1]hexanyl]methanone
SMILESCc1nnc2nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)C(C(F)(F)F)C2)C3
InChIInChI=1S/C25H25F6N7O/c1-11(13-3-15(24(26,27)28)5-16(32)4-13)33-20-17-9-37(10-19(17)38-12(2)35-36-22(38)34-20)21(39)23-6-14(7-23)18(8-23)25(29,30)31/h3-5,11,14,18H,6-10,32H2,1-2H3,(H,33,34,36)
InChIKeyIBTKMYMNIBIHGB-UHFFFAOYSA-N
MW553.51 g/mol
LogP5.03
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[2.1.1]hexanyl]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[2.1.1]hexanyl]methanone (PubChem CID 166476270) has the molecular formula C25H25F6N7O and a molecular weight of 553.51 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[2.1.1]hexanyl]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[2.1.1]hexanyl]methanone
PubChem CID166476270
Molecular FormulaC25H25F6N7O
Molecular Weight553.51 g/mol
Exact Mass553.20
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[2.1.1]hexanyl]methanone
SMILESCc1nnc2nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)C(C(F)(F)F)C2)C3
InChIInChI=1S/C25H25F6N7O/c1-11(13-3-15(24(26,27)28)5-16(32)4-13)33-20-17-9-37(10-19(17)38-12(2)35-36-22(38)34-20)21(39)23-6-14(7-23)18(8-23)25(29,30)31/h3-5,11,14,18H,6-10,32H2,1-2H3,(H,33,34,36)
InChIKeyIBTKMYMNIBIHGB-UHFFFAOYSA-N
XLogP5.03
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 55.03
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[2.1.1]hexanyl]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[2.1.1]hexanyl]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[2.1.1]hexanyl]methanone (CID 166476270) 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[2.1.1]hexanyl]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[2.1.1]hexanyl]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[2.1.1]hexanyl]methanone is Cc1nnc2nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C12CC(C1)C(C(F)(F)F)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[2.1.1]hexanyl]methanone?
The InChIKey is IBTKMYMNIBIHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N7O/c1-11(13-3-15(24(26,27)28)5-16(32)4-13)33-20-17-9-37(10-19(17)38-12(2)35-36-22(38)34-20)21(39)23-6-14(7-23)18(8-23)25(29,30)31/h3-5,11,14,18H,6-10,32H2,1-2H3,(H,33,34,36).
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[2.1.1]hexanyl]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[2.1.1]hexanyl]methanone has a molecular weight of 553.51 g/mol, XLogP of 5.03, 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[2.1.1]hexanyl]methanone is sourced from PubChem (CID 166476270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).