2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol

C22H22ClF3N6O — CID 136980503

IUPAC2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol
SMILESOC(CNC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C22H22ClF3N6O/c23-15-5-3-14(4-6-15)21(33,22(24,25)26)11-28-16-7-1-13(2-8-16)18-19-17-9-10-27-20(17)29-12-32(19)31-30-18/h3-6,9-10,12-13,16,27-28,33H,1-2,7-8,11H2
InChIKeyBPTGCASMEHPBQD-UHFFFAOYSA-N
MW478.91 g/mol
LogP4.32
Rot. Bonds5

About 2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol

2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol (PubChem CID 136980503) has the molecular formula C22H22ClF3N6O and a molecular weight of 478.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol
PubChem CID136980503
Molecular FormulaC22H22ClF3N6O
Molecular Weight478.91 g/mol
Exact Mass478.15
IUPAC Name2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol
SMILESOC(CNC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C22H22ClF3N6O/c23-15-5-3-14(4-6-15)21(33,22(24,25)26)11-28-16-7-1-13(2-8-16)18-19-17-9-10-27-20(17)29-12-32(19)31-30-18/h3-6,9-10,12-13,16,27-28,33H,1-2,7-8,11H2
InChIKeyBPTGCASMEHPBQD-UHFFFAOYSA-N
XLogP4.32
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol?
The IUPAC name of 2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol (CID 136980503) is 2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol?
The canonical SMILES for 2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol is OC(CNC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol?
The InChIKey is BPTGCASMEHPBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O/c23-15-5-3-14(4-6-15)21(33,22(24,25)26)11-28-16-7-1-13(2-8-16)18-19-17-9-10-27-20(17)29-12-32(19)31-30-18/h3-6,9-10,12-13,16,27-28,33H,1-2,7-8,11H2.
What are the key properties of 2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol?
2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol has a molecular weight of 478.91 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol is sourced from PubChem (CID 136980503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).