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

C21H22F6N4O3 — CID 90180728

IUPAC(1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1ccc(N2C[C@H]3CC[C@@H](C2)C3Oc2cc(C(F)(F)F)nn2CC2OCCO2)nc1
InChIInChI=1S/C21H22F6N4O3/c22-20(23,24)14-3-4-16(28-8-14)30-9-12-1-2-13(10-30)19(12)34-17-7-15(21(25,26)27)29-31(17)11-18-32-5-6-33-18/h3-4,7-8,12-13,18-19H,1-2,5-6,9-11H2/t12-,13+,19?
InChIKeyRGIJTUNQYPXOPK-ZHZUQJFRSA-N
MW492.42 g/mol
LogP3.98
Rot. Bonds5

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

(1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane (PubChem CID 90180728) has the molecular formula C21H22F6N4O3 and a molecular weight of 492.42 g/mol. Its IUPAC name is (1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
PubChem CID90180728
Molecular FormulaC21H22F6N4O3
Molecular Weight492.42 g/mol
Exact Mass492.16
IUPAC Name(1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1ccc(N2C[C@H]3CC[C@@H](C2)C3Oc2cc(C(F)(F)F)nn2CC2OCCO2)nc1
InChIInChI=1S/C21H22F6N4O3/c22-20(23,24)14-3-4-16(28-8-14)30-9-12-1-2-13(10-30)19(12)34-17-7-15(21(25,26)27)29-31(17)11-18-32-5-6-33-18/h3-4,7-8,12-13,18-19H,1-2,5-6,9-11H2/t12-,13+,19?
InChIKeyRGIJTUNQYPXOPK-ZHZUQJFRSA-N
XLogP3.98
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane (CID 90180728) is (1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane is FC(F)(F)c1ccc(N2C[C@H]3CC[C@@H](C2)C3Oc2cc(C(F)(F)F)nn2CC2OCCO2)nc1.
What is the InChIKey of (1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The InChIKey is RGIJTUNQYPXOPK-ZHZUQJFRSA-N. The full InChI is InChI=1S/C21H22F6N4O3/c22-20(23,24)14-3-4-16(28-8-14)30-9-12-1-2-13(10-30)19(12)34-17-7-15(21(25,26)27)29-31(17)11-18-32-5-6-33-18/h3-4,7-8,12-13,18-19H,1-2,5-6,9-11H2/t12-,13+,19?.
What are the key properties of (1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
(1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane has a molecular weight of 492.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[1-(1,3-dioxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 90180728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).