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

C23H29F6N3O2 — CID 20722863

IUPAC[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H29F6N3O2/c1-21-12-17(20(33)32-7-5-31(2)6-8-32)18(30-21)3-4-19(21)34-13-14-9-15(22(24,25)26)11-16(10-14)23(27,28)29/h9-11,17-19,30H,3-8,12-13H2,1-2H3
InChIKeyZQTCCUBRUSPWEB-UHFFFAOYSA-N
MW493.49 g/mol
LogP3.91
Rot. Bonds4

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

[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 20722863) has the molecular formula C23H29F6N3O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-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-methylpiperazin-1-yl)methanone
PubChem CID20722863
Molecular FormulaC23H29F6N3O2
Molecular Weight493.49 g/mol
Exact Mass493.22
IUPAC Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H29F6N3O2/c1-21-12-17(20(33)32-7-5-31(2)6-8-32)18(30-21)3-4-19(21)34-13-14-9-15(22(24,25)26)11-16(10-14)23(27,28)29/h9-11,17-19,30H,3-8,12-13H2,1-2H3
InChIKeyZQTCCUBRUSPWEB-UHFFFAOYSA-N
XLogP3.91
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.91
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-methylpiperazin-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-methylpiperazin-1-yl)methanone (CID 20722863) is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)methanone is CN1CCN(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-methylpiperazin-1-yl)methanone?
The InChIKey is ZQTCCUBRUSPWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F6N3O2/c1-21-12-17(20(33)32-7-5-31(2)6-8-32)18(30-21)3-4-19(21)34-13-14-9-15(22(24,25)26)11-16(10-14)23(27,28)29/h9-11,17-19,30H,3-8,12-13H2,1-2H3.
What are the key properties of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 493.49 g/mol, XLogP of 3.91, 4 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-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 20722863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).