2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane

C64H77BrF18N12O9 — CID 158735922

IUPAC2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
SMILESC.COC(CBr)OC.COC(Cn1nc(C(F)(F)F)cc1OC1[C@@H]2CC[C@H]1CN(c1ccc(C(F)(F)F)cn1)C2)OC.COC(Cn1nc(OC2[C@@H]3CC[C@H]2CN(c2ccc(C(F)(F)F)cn2)C3)cc1C(F)(F)F)OC.FC(F)(F)c1ccc(N2C[C@H]3CC[C@@H](C2)C3Oc2cc(C(F)(F)F)[nH]n2)nc1
InChIInChI=1S/2C21H24F6N4O3.C17H16F6N4O.C4H9BrO2.CH4/c1-32-18(33-2)11-31-15(21(25,26)27)7-17(29-31)34-19-12-3-4-13(19)10-30(9-12)16-6-5-14(8-28-16)20(22,23)24;1-32-18(33-2)11-31-17(7-15(29-31)21(25,26)27)34-19-12-3-4-13(19)10-30(9-12)16-6-5-14(8-28-16)20(22,23)24;18-16(19,20)11-3-4-13(24-6-11)27-7-9-1-2-10(8-27)15(9)28-14-5-12(25-26-14)17(21,22)23;1-6-4(3-5)7-2;/h2*5-8,12-13,18-19H,3-4,9-11H2,1-2H3;3-6,9-10,15H,1-2,7-8H2,(H,25,26);4H,3H2,1-2H3;1H4/t2*12-,13+,19?;9-,10+,15?;;
InChIKeyILRFYOSZGJDSCU-ZIBDAFDSSA-N
MW1580.26 g/mol
LogP14.23
Rot. Bonds20

About 2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane

2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane (PubChem CID 158735922) has the molecular formula C64H77BrF18N12O9 and a molecular weight of 1580.26 g/mol. Its IUPAC name is 2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
PubChem CID158735922
Molecular FormulaC64H77BrF18N12O9
Molecular Weight1580.26 g/mol
Exact Mass1578.48
IUPAC Name2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
SMILESC.COC(CBr)OC.COC(Cn1nc(C(F)(F)F)cc1OC1[C@@H]2CC[C@H]1CN(c1ccc(C(F)(F)F)cn1)C2)OC.COC(Cn1nc(OC2[C@@H]3CC[C@H]2CN(c2ccc(C(F)(F)F)cn2)C3)cc1C(F)(F)F)OC.FC(F)(F)c1ccc(N2C[C@H]3CC[C@@H](C2)C3Oc2cc(C(F)(F)F)[nH]n2)nc1
InChIInChI=1S/2C21H24F6N4O3.C17H16F6N4O.C4H9BrO2.CH4/c1-32-18(33-2)11-31-15(21(25,26)27)7-17(29-31)34-19-12-3-4-13(19)10-30(9-12)16-6-5-14(8-28-16)20(22,23)24;1-32-18(33-2)11-31-17(7-15(29-31)21(25,26)27)34-19-12-3-4-13(19)10-30(9-12)16-6-5-14(8-28-16)20(22,23)24;18-16(19,20)11-3-4-13(24-6-11)27-7-9-1-2-10(8-27)15(9)28-14-5-12(25-26-14)17(21,22)23;1-6-4(3-5)7-2;/h2*5-8,12-13,18-19H,3-4,9-11H2,1-2H3;3-6,9-10,15H,1-2,7-8H2,(H,25,26);4H,3H2,1-2H3;1H4/t2*12-,13+,19?;9-,10+,15?;;
InChIKeyILRFYOSZGJDSCU-ZIBDAFDSSA-N
XLogP14.23
TPSA195.78 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.26
LogP ≤ 514.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

2-(bromomethyl)-1,3-dioxolane;2-[(3R,4R)-4-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine;2-[(3R,4R)-4-[5-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-3-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine;2-[(3R,4R)-4-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 158629728
2-[(3S,4R)-4-[3-(3,5-difluorophenyl)-1-(2,2-dimethoxyethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine;2-[(3S,4R)-4-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine;2-[(3S,4S)-4-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;2-[(3S,4S)-4-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 159963320
2-(bromomethyl)-1,3-dioxolane;(1S,5R)-3-[3-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-5-yl]oxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 160055748
chloromethoxyethane;2-[4-[1-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;2-[4-[1-(ethoxymethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine
CID 161122317

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The IUPAC name of 2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane (CID 158735922) is 2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane is C.COC(CBr)OC.COC(Cn1nc(C(F)(F)F)cc1OC1[C@@H]2CC[C@H]1CN(c1ccc(C(F)(F)F)cn1)C2)OC.COC(Cn1nc(OC2[C@@H]3CC[C@H]2CN(c2ccc(C(F)(F)F)cn2)C3)cc1C(F)(F)F)OC.FC(F)(F)c1ccc(N2C[C@H]3CC[C@@H](C2)C3Oc2cc(C(F)(F)F)[nH]n2)nc1.
What is the InChIKey of 2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The InChIKey is ILRFYOSZGJDSCU-ZIBDAFDSSA-N. The full InChI is InChI=1S/2C21H24F6N4O3.C17H16F6N4O.C4H9BrO2.CH4/c1-32-18(33-2)11-31-15(21(25,26)27)7-17(29-31)34-19-12-3-4-13(19)10-30(9-12)16-6-5-14(8-28-16)20(22,23)24;1-32-18(33-2)11-31-17(7-15(29-31)21(25,26)27)34-19-12-3-4-13(19)10-30(9-12)16-6-5-14(8-28-16)20(22,23)24;18-16(19,20)11-3-4-13(24-6-11)27-7-9-1-2-10(8-27)15(9)28-14-5-12(25-26-14)17(21,22)23;1-6-4(3-5)7-2;/h2*5-8,12-13,18-19H,3-4,9-11H2,1-2H3;3-6,9-10,15H,1-2,7-8H2,(H,25,26);4H,3H2,1-2H3;1H4/t2*12-,13+,19?;9-,10+,15?;;.
What are the key properties of 2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane has a molecular weight of 1580.26 g/mol, XLogP of 14.23, 20 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1-dimethoxyethane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;(1S,5R)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;methane;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 158735922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).