4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol

C22H25F3N6O3 — CID 71294456

IUPAC4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol
SMILESCN1CCOc2c1c(NCC1CCC(O)CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C22H25F3N6O3/c1-30-9-10-33-18-17(30)19(26-12-13-5-7-15(32)8-6-13)29-31-20(27-28-21(18)31)14-3-2-4-16(11-14)34-22(23,24)25/h2-4,11,13,15,32H,5-10,12H2,1H3,(H,26,29)
InChIKeyIUOKNZXJWHPCJQ-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.48
Rot. Bonds5

About 4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol

4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 71294456) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol
PubChem CID71294456
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Name4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol
SMILESCN1CCOc2c1c(NCC1CCC(O)CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C22H25F3N6O3/c1-30-9-10-33-18-17(30)19(26-12-13-5-7-15(32)8-6-13)29-31-20(27-28-21(18)31)14-3-2-4-16(11-14)34-22(23,24)25/h2-4,11,13,15,32H,5-10,12H2,1H3,(H,26,29)
InChIKeyIUOKNZXJWHPCJQ-UHFFFAOYSA-N
XLogP3.48
TPSA97.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol (CID 71294456) is 4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol is CN1CCOc2c1c(NCC1CCC(O)CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21.
What is the InChIKey of 4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is IUOKNZXJWHPCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-30-9-10-33-18-17(30)19(26-12-13-5-7-15(32)8-6-13)29-31-20(27-28-21(18)31)14-3-2-4-16(11-14)34-22(23,24)25/h2-4,11,13,15,32H,5-10,12H2,1H3,(H,26,29).
What are the key properties of 4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol?
4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 478.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 71294456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).