cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol

C20H22F3N5O3 — CID 176769590

IUPACcis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCC[C@@]3(C)O)n3cncc23)c(OC(F)(F)F)c1
InChIInChI=1S/C20H22F3N5O3/c1-19(29)8-4-3-5-16(19)25-18-27-26-17(14-10-24-11-28(14)18)13-7-6-12(30-2)9-15(13)31-20(21,22)23/h6-7,9-11,16,29H,3-5,8H2,1-2H3,(H,25,27)/t16-,19-/m1/s1
InChIKeyXQBKDRCCEHAXSO-VQIMIIECSA-N
MW437.42 g/mol
LogP3.80
Rot. Bonds5

About cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol

cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 176769590) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID176769590
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Namecis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCC[C@@]3(C)O)n3cncc23)c(OC(F)(F)F)c1
InChIInChI=1S/C20H22F3N5O3/c1-19(29)8-4-3-5-16(19)25-18-27-26-17(14-10-24-11-28(14)18)13-7-6-12(30-2)9-15(13)31-20(21,22)23/h6-7,9-11,16,29H,3-5,8H2,1-2H3,(H,25,27)/t16-,19-/m1/s1
InChIKeyXQBKDRCCEHAXSO-VQIMIIECSA-N
XLogP3.80
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol (CID 176769590) is cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol is COc1ccc(-c2nnc(N[C@@H]3CCCC[C@@]3(C)O)n3cncc23)c(OC(F)(F)F)c1.
What is the InChIKey of cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is XQBKDRCCEHAXSO-VQIMIIECSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-19(29)8-4-3-5-16(19)25-18-27-26-17(14-10-24-11-28(14)18)13-7-6-12(30-2)9-15(13)31-20(21,22)23/h6-7,9-11,16,29H,3-5,8H2,1-2H3,(H,25,27)/t16-,19-/m1/s1.
What are the key properties of cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol?
cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 437.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 176769590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).