(8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane

C21H24F6N4O3 — CID 87152237

IUPAC(8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
SMILESCOC(Cn1nc(O[C@H]2C3CCC2(c2ccc(C(F)(F)F)cn2)CNC3)cc1C(F)(F)F)OC
InChIInChI=1S/C21H24F6N4O3/c1-32-17(33-2)10-31-15(21(25,26)27)7-16(30-31)34-18-12-5-6-19(18,11-28-8-12)14-4-3-13(9-29-14)20(22,23)24/h3-4,7,9,12,17-18,28H,5-6,8,10-11H2,1-2H3/t12?,18-,19?/m0/s1
InChIKeyVVISMFJNLLTAHL-BALUQIDSSA-N
MW494.44 g/mol
LogP3.63
Rot. Bonds7

About (8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane

(8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane (PubChem CID 87152237) has the molecular formula C21H24F6N4O3 and a molecular weight of 494.44 g/mol. Its IUPAC name is (8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
PubChem CID87152237
Molecular FormulaC21H24F6N4O3
Molecular Weight494.44 g/mol
Exact Mass494.18
IUPAC Name(8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
SMILESCOC(Cn1nc(O[C@H]2C3CCC2(c2ccc(C(F)(F)F)cn2)CNC3)cc1C(F)(F)F)OC
InChIInChI=1S/C21H24F6N4O3/c1-32-17(33-2)10-31-15(21(25,26)27)7-16(30-31)34-18-12-5-6-19(18,11-28-8-12)14-4-3-13(9-29-14)20(22,23)24/h3-4,7,9,12,17-18,28H,5-6,8,10-11H2,1-2H3/t12?,18-,19?/m0/s1
InChIKeyVVISMFJNLLTAHL-BALUQIDSSA-N
XLogP3.63
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
CID 71495693
6-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[4.1.0]heptane
CID 166003209
2-(azetidin-3-yl)-5-(trifluoromethyl)pyridine
CID 71302276
2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine
CID 142536166
N-(3-chloro-4-methoxybutyl)-5-(trifluoromethyl)pyridin-2-amine
CID 106242955
2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)pyridine
CID 170977357
N-[[(2S,3R)-1-methoxy-3-methylpiperidin-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 155378449
5-(trifluoromethyl)-2-[3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]propoxy]pyridine
CID 57449137
2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol
CID 90317590
N-piperidin-4-yl-5-(trifluoromethyl)pyridin-2-amine;trihydrochloride
CID 86276661
N-(1-ethylcyclobutyl)-5-(trifluoromethyl)pyridin-2-amine
CID 113488892

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The IUPAC name of (8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane (CID 87152237) is (8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane is COC(Cn1nc(O[C@H]2C3CCC2(c2ccc(C(F)(F)F)cn2)CNC3)cc1C(F)(F)F)OC.
What is the InChIKey of (8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The InChIKey is VVISMFJNLLTAHL-BALUQIDSSA-N. The full InChI is InChI=1S/C21H24F6N4O3/c1-32-17(33-2)10-31-15(21(25,26)27)7-16(30-31)34-18-12-5-6-19(18,11-28-8-12)14-4-3-13(9-29-14)20(22,23)24/h3-4,7,9,12,17-18,28H,5-6,8,10-11H2,1-2H3/t12?,18-,19?/m0/s1.
What are the key properties of (8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
(8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane has a molecular weight of 494.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[1-(2,2-dimethoxyethyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 87152237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).