trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol

C19H18F5N5O3 — CID 176769659

IUPACtrans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nnc(-c2ccc(OC(F)F)cc2OC(F)(F)F)c2cncn12
InChIInChI=1S/C19H18F5N5O3/c20-17(21)31-10-5-6-11(15(7-10)32-19(22,23)24)16-13-8-25-9-29(13)18(28-27-16)26-12-3-1-2-4-14(12)30/h5-9,12,14,17,30H,1-4H2,(H,26,28)/t12-,14-/m1/s1
InChIKeyPTGJVCWQPBDVDJ-TZMCWYRMSA-N
MW459.38 g/mol
LogP4.01
Rot. Bonds6

About trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol (PubChem CID 176769659) has the molecular formula C19H18F5N5O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
PubChem CID176769659
Molecular FormulaC19H18F5N5O3
Molecular Weight459.38 g/mol
Exact Mass459.13
IUPAC Nametrans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nnc(-c2ccc(OC(F)F)cc2OC(F)(F)F)c2cncn12
InChIInChI=1S/C19H18F5N5O3/c20-17(21)31-10-5-6-11(15(7-10)32-19(22,23)24)16-13-8-25-9-29(13)18(28-27-16)26-12-3-1-2-4-14(12)30/h5-9,12,14,17,30H,1-4H2,(H,26,28)/t12-,14-/m1/s1
InChIKeyPTGJVCWQPBDVDJ-TZMCWYRMSA-N
XLogP4.01
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol (CID 176769659) is trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nnc(-c2ccc(OC(F)F)cc2OC(F)(F)F)c2cncn12.
What is the InChIKey of trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is PTGJVCWQPBDVDJ-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H18F5N5O3/c20-17(21)31-10-5-6-11(15(7-10)32-19(22,23)24)16-13-8-25-9-29(13)18(28-27-16)26-12-3-1-2-4-14(12)30/h5-9,12,14,17,30H,1-4H2,(H,26,28)/t12-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 459.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 176769659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).