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

C20H18F6N4O2 — CID 176769700

IUPACcis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)(F)F)c3cccn23)C1
InChIInChI=1S/C20H18F6N4O2/c21-19(22,23)11-6-7-14(16(9-11)32-20(24,25)26)17-15-5-2-8-30(15)18(29-28-17)27-12-3-1-4-13(31)10-12/h2,5-9,12-13,31H,1,3-4,10H2,(H,27,29)/t12-,13+/m1/s1
InChIKeyFVDYRADSCCBQKM-OLZOCXBDSA-N
MW460.38 g/mol
LogP5.03
Rot. Bonds4

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

cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol (PubChem CID 176769700) has the molecular formula C20H18F6N4O2 and a molecular weight of 460.38 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
PubChem CID176769700
Molecular FormulaC20H18F6N4O2
Molecular Weight460.38 g/mol
Exact Mass460.13
IUPAC Namecis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)(F)F)c3cccn23)C1
InChIInChI=1S/C20H18F6N4O2/c21-19(22,23)11-6-7-14(16(9-11)32-20(24,25)26)17-15-5-2-8-30(15)18(29-28-17)27-12-3-1-4-13(31)10-12/h2,5-9,12-13,31H,1,3-4,10H2,(H,27,29)/t12-,13+/m1/s1
InChIKeyFVDYRADSCCBQKM-OLZOCXBDSA-N
XLogP5.03
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-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 cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 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) is cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol is O[C@H]1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)(F)F)c3cccn23)C1.
What is the InChIKey of cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is FVDYRADSCCBQKM-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H18F6N4O2/c21-19(22,23)11-6-7-14(16(9-11)32-20(24,25)26)17-15-5-2-8-30(15)18(29-28-17)27-12-3-1-4-13(31)10-12/h2,5-9,12-13,31H,1,3-4,10H2,(H,27,29)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 460.38 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 176769700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).