2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline

C22H23F3N6O — CID 136980250

IUPAC2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline
SMILESCc1cc(OC(F)(F)F)ccc1NCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C22H23F3N6O/c1-13-10-16(32-22(23,24)25)6-7-18(13)27-11-14-2-4-15(5-3-14)19-20-17-8-9-26-21(17)28-12-31(20)30-29-19/h6-10,12,14-15,26-27H,2-5,11H2,1H3
InChIKeyLLHSUQXXDPGCBL-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.20
Rot. Bonds5

About 2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline

2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline (PubChem CID 136980250) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline
PubChem CID136980250
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline
SMILESCc1cc(OC(F)(F)F)ccc1NCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C22H23F3N6O/c1-13-10-16(32-22(23,24)25)6-7-18(13)27-11-14-2-4-15(5-3-14)19-20-17-8-9-26-21(17)28-12-31(20)30-29-19/h6-10,12,14-15,26-27H,2-5,11H2,1H3
InChIKeyLLHSUQXXDPGCBL-UHFFFAOYSA-N
XLogP5.20
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline (CID 136980250) is 2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline is Cc1cc(OC(F)(F)F)ccc1NCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1.
What is the InChIKey of 2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is LLHSUQXXDPGCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-13-10-16(32-22(23,24)25)6-7-18(13)27-11-14-2-4-15(5-3-14)19-20-17-8-9-26-21(17)28-12-31(20)30-29-19/h6-10,12,14-15,26-27H,2-5,11H2,1H3.
What are the key properties of 2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline?
2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 444.46 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 136980250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).