2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide

C23H26F6N4O2 — CID 20722874

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC12CC(C(=O)NCCn3cccn3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2
InChIInChI=1S/C23H26F6N4O2/c1-21-12-17(20(34)30-6-8-33-7-2-5-31-33)18(32-21)3-4-19(21)35-13-14-9-15(22(24,25)26)11-16(10-14)23(27,28)29/h2,5,7,9-11,17-19,32H,3-4,6,8,12-13H2,1H3,(H,30,34)
InChIKeyPSCSFMLSUHODAW-UHFFFAOYSA-N
MW504.48 g/mol
LogP4.15
Rot. Bonds7

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722874) has the molecular formula C23H26F6N4O2 and a molecular weight of 504.48 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID20722874
Molecular FormulaC23H26F6N4O2
Molecular Weight504.48 g/mol
Exact Mass504.20
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC12CC(C(=O)NCCn3cccn3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2
InChIInChI=1S/C23H26F6N4O2/c1-21-12-17(20(34)30-6-8-33-7-2-5-31-33)18(32-21)3-4-19(21)35-13-14-9-15(22(24,25)26)11-16(10-14)23(27,28)29/h2,5,7,9-11,17-19,32H,3-4,6,8,12-13H2,1H3,(H,30,34)
InChIKeyPSCSFMLSUHODAW-UHFFFAOYSA-N
XLogP4.15
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722874) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide is CC12CC(C(=O)NCCn3cccn3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is PSCSFMLSUHODAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N4O2/c1-21-12-17(20(34)30-6-8-33-7-2-5-31-33)18(32-21)3-4-19(21)35-13-14-9-15(22(24,25)26)11-16(10-14)23(27,28)29/h2,5,7,9-11,17-19,32H,3-4,6,8,12-13H2,1H3,(H,30,34).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 504.48 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyrazol-1-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).