cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol

C19H18F5N5O3 — CID 176769520

IUPACcis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)F)cc3OC(F)(F)F)c3cncn23)C1
InChIInChI=1S/C19H18F5N5O3/c20-17(21)31-12-4-5-13(15(7-12)32-19(22,23)24)16-14-8-25-9-29(14)18(28-27-16)26-10-2-1-3-11(30)6-10/h4-5,7-11,17,30H,1-3,6H2,(H,26,28)/t10-,11+/m1/s1
InChIKeyISIPGMNUBWBDLQ-MNOVXSKESA-N
MW459.38 g/mol
LogP4.01
Rot. Bonds6

About cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol

cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol (PubChem CID 176769520) has the molecular formula C19H18F5N5O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
PubChem CID176769520
Molecular FormulaC19H18F5N5O3
Molecular Weight459.38 g/mol
Exact Mass459.13
IUPAC Namecis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)F)cc3OC(F)(F)F)c3cncn23)C1
InChIInChI=1S/C19H18F5N5O3/c20-17(21)31-12-4-5-13(15(7-12)32-19(22,23)24)16-14-8-25-9-29(14)18(28-27-16)26-10-2-1-3-11(30)6-10/h4-5,7-11,17,30H,1-3,6H2,(H,26,28)/t10-,11+/m1/s1
InChIKeyISIPGMNUBWBDLQ-MNOVXSKESA-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

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Related Compounds

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
N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine
CID 169153861
cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
CID 176769700
1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine
CID 176769561
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid
CID 175599265
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
N-[(3R)-1-ethylpiperidin-3-yl]-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine
CID 176769522
(Z)-3-amino-N'-[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]prop-2-enimidamide
CID 170139996
1-[2,4-bis(trifluoromethyl)phenyl]-N-cyclohexylimidazo[1,5-d][1,2,4]triazin-4-amine
CID 169153953
1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153996
trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
CID 176769670
N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153980

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol (CID 176769520) is cis-(1S,3R)-3-[[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 cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol is O[C@H]1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)F)cc3OC(F)(F)F)c3cncn23)C1.
What is the InChIKey of cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is ISIPGMNUBWBDLQ-MNOVXSKESA-N. The full InChI is InChI=1S/C19H18F5N5O3/c20-17(21)31-12-4-5-13(15(7-12)32-19(22,23)24)16-14-8-25-9-29(14)18(28-27-16)26-10-2-1-3-11(30)6-10/h4-5,7-11,17,30H,1-3,6H2,(H,26,28)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
cis-(1S,3R)-3-[[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 cis-(1S,3R)-3-[[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 176769520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).