1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone

C25H27F3N6O — CID 166476171

IUPAC1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
SMILESCc1c(C(C)Nc2nc3nnc(C)n3c3c2CN(C(=O)C24CCC(C2)C4)C3)cccc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O/c1-13-17(5-4-6-19(13)25(26,27)28)14(2)29-21-18-11-33(22(35)24-8-7-16(9-24)10-24)12-20(18)34-15(3)31-32-23(34)30-21/h4-6,14,16H,7-12H2,1-3H3,(H,29,30,32)
InChIKeyDZQUMNFTLIBVSA-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.97
Rot. Bonds4

About 1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone

1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone (PubChem CID 166476171) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone.

Molecular Properties

Compound Name1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
PubChem CID166476171
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
SMILESCc1c(C(C)Nc2nc3nnc(C)n3c3c2CN(C(=O)C24CCC(C2)C4)C3)cccc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O/c1-13-17(5-4-6-19(13)25(26,27)28)14(2)29-21-18-11-33(22(35)24-8-7-16(9-24)10-24)12-20(18)34-15(3)31-32-23(34)30-21/h4-6,14,16H,7-12H2,1-3H3,(H,29,30,32)
InChIKeyDZQUMNFTLIBVSA-UHFFFAOYSA-N
XLogP4.97
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
The IUPAC name of 1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone (CID 166476171) is 1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone.
What is the SMILES notation for 1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
The canonical SMILES for 1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone is Cc1c(C(C)Nc2nc3nnc(C)n3c3c2CN(C(=O)C24CCC(C2)C4)C3)cccc1C(F)(F)F.
What is the InChIKey of 1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
The InChIKey is DZQUMNFTLIBVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-13-17(5-4-6-19(13)25(26,27)28)14(2)29-21-18-11-33(22(35)24-8-7-16(9-24)10-24)12-20(18)34-15(3)31-32-23(34)30-21/h4-6,14,16H,7-12H2,1-3H3,(H,29,30,32).
What are the key properties of 1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone has a molecular weight of 484.53 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.1.1]hexanyl-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone is sourced from PubChem (CID 166476171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).