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

C21H24F6N4O3 — CID 71495693

IUPAC(1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
SMILESCOC(Cn1nc(C(F)(F)F)cc1OC1[C@@H]2CC[C@@H]1CN(c1ccc(C(F)(F)F)cn1)C2)OC
InChIInChI=1S/C21H24F6N4O3/c1-32-18(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/h5-8,12-13,18-19H,3-4,9-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyVPROPSXZSXLRHP-CHWSQXEVSA-N
MW494.44 g/mol
LogP4.23
Rot. Bonds7

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

(1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane (PubChem CID 71495693) has the molecular formula C21H24F6N4O3 and a molecular weight of 494.44 g/mol. Its IUPAC name is (1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
PubChem CID71495693
Molecular FormulaC21H24F6N4O3
Molecular Weight494.44 g/mol
Exact Mass494.18
IUPAC Name(1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
SMILESCOC(Cn1nc(C(F)(F)F)cc1OC1[C@@H]2CC[C@@H]1CN(c1ccc(C(F)(F)F)cn1)C2)OC
InChIInChI=1S/C21H24F6N4O3/c1-32-18(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/h5-8,12-13,18-19H,3-4,9-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyVPROPSXZSXLRHP-CHWSQXEVSA-N
XLogP4.23
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The IUPAC name of (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) is (1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane is COC(Cn1nc(C(F)(F)F)cc1OC1[C@@H]2CC[C@@H]1CN(c1ccc(C(F)(F)F)cn1)C2)OC.
What is the InChIKey of (1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The InChIKey is VPROPSXZSXLRHP-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H24F6N4O3/c1-32-18(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/h5-8,12-13,18-19H,3-4,9-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
(1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane has a molecular weight of 494.44 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 71495693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).