2-(3,4-dimethoxyphenyl)-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

C24H27F3N6O3 — CID 136980496

IUPAC2-(3,4-dimethoxyphenyl)-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
SMILESCOc1ccc(C(O)(CNC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)C(F)(F)F)cc1OC
InChIInChI=1S/C24H27F3N6O3/c1-35-18-8-5-15(11-19(18)36-2)23(34,24(25,26)27)12-29-16-6-3-14(4-7-16)20-21-17-9-10-28-22(17)30-13-33(21)32-31-20/h5,8-11,13-14,16,28-29,34H,3-4,6-7,12H2,1-2H3
InChIKeyYEWFCLFVHGYJOW-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.69
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 136980496) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 CID136980496
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name2-(3,4-dimethoxyphenyl)-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
SMILESCOc1ccc(C(O)(CNC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)C(F)(F)F)cc1OC
InChIInChI=1S/C24H27F3N6O3/c1-35-18-8-5-15(11-19(18)36-2)23(34,24(25,26)27)12-29-16-6-3-14(4-7-16)20-21-17-9-10-28-22(17)30-13-33(21)32-31-20/h5,8-11,13-14,16,28-29,34H,3-4,6-7,12H2,1-2H3
InChIKeyYEWFCLFVHGYJOW-UHFFFAOYSA-N
XLogP3.69
TPSA109.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 136980496) is 2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 COc1ccc(C(O)(CNC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)C(F)(F)F)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-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 YEWFCLFVHGYJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-35-18-8-5-15(11-19(18)36-2)23(34,24(25,26)27)12-29-16-6-3-14(4-7-16)20-21-17-9-10-28-22(17)30-13-33(21)32-31-20/h5,8-11,13-14,16,28-29,34H,3-4,6-7,12H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 504.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-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 136980496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).