[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone

C24H31F6N3O2 — CID 20722862

IUPAC[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H31F6N3O2/c1-3-32-6-8-33(9-7-32)21(34)18-13-22(2)20(5-4-19(18)31-22)35-14-15-10-16(23(25,26)27)12-17(11-15)24(28,29)30/h10-12,18-20,31H,3-9,13-14H2,1-2H3
InChIKeySZMLZHJHABSJFX-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.30
Rot. Bonds5

About [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone

[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 20722862) has the molecular formula C24H31F6N3O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID20722862
Molecular FormulaC24H31F6N3O2
Molecular Weight507.52 g/mol
Exact Mass507.23
IUPAC Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H31F6N3O2/c1-3-32-6-8-33(9-7-32)21(34)18-13-22(2)20(5-4-19(18)31-22)35-14-15-10-16(23(25,26)27)12-17(11-15)24(28,29)30/h10-12,18-20,31H,3-9,13-14H2,1-2H3
InChIKeySZMLZHJHABSJFX-UHFFFAOYSA-N
XLogP4.30
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone (CID 20722862) is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is SZMLZHJHABSJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F6N3O2/c1-3-32-6-8-33(9-7-32)21(34)18-13-22(2)20(5-4-19(18)31-22)35-14-15-10-16(23(25,26)27)12-17(11-15)24(28,29)30/h10-12,18-20,31H,3-9,13-14H2,1-2H3.
What are the key properties of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone?
[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 507.52 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 20722862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).