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-(trifluoromethylsulfonyl)aniline

C21H21F3N6O2S — CID 136980276

IUPACN-[[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-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1)C(F)(F)F
InChIInChI=1S/C21H21F3N6O2S/c22-21(23,24)33(31,32)16-7-5-15(6-8-16)26-11-13-1-3-14(4-2-13)18-19-17-9-10-25-20(17)27-12-30(19)29-28-18/h5-10,12-14,25-26H,1-4,11H2
InChIKeyOMHJKXBPKCGKAY-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.28
Rot. Bonds5

About 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-(trifluoromethylsulfonyl)aniline

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-(trifluoromethylsulfonyl)aniline (PubChem CID 136980276) has the molecular formula C21H21F3N6O2S and a molecular weight of 478.50 g/mol. Its IUPAC name is 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-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[[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-(trifluoromethylsulfonyl)aniline
PubChem CID136980276
Molecular FormulaC21H21F3N6O2S
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC NameN-[[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-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1)C(F)(F)F
InChIInChI=1S/C21H21F3N6O2S/c22-21(23,24)33(31,32)16-7-5-15(6-8-16)26-11-13-1-3-14(4-2-13)18-19-17-9-10-25-20(17)27-12-30(19)29-28-18/h5-10,12-14,25-26H,1-4,11H2
InChIKeyOMHJKXBPKCGKAY-UHFFFAOYSA-N
XLogP4.28
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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-(trifluoromethylsulfonyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 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-(trifluoromethylsulfonyl)aniline (CID 136980276) is 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-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 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-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 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-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1)C(F)(F)F.
What is the InChIKey of 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-(trifluoromethylsulfonyl)aniline?
The InChIKey is OMHJKXBPKCGKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2S/c22-21(23,24)33(31,32)16-7-5-15(6-8-16)26-11-13-1-3-14(4-2-13)18-19-17-9-10-25-20(17)27-12-30(19)29-28-18/h5-10,12-14,25-26H,1-4,11H2.
What are the key properties of 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-(trifluoromethylsulfonyl)aniline?
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-(trifluoromethylsulfonyl)aniline has a molecular weight of 478.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 136980276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).