N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide

C16H17F6N3O — CID 90567505

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC1CN2CCN1CC2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F6N3O/c17-15(18,19)11-5-10(6-12(7-11)16(20,21)22)14(26)23-8-13-9-24-1-3-25(13)4-2-24/h5-7,13H,1-4,8-9H2,(H,23,26)
InChIKeyNOXYSSNVVZSPJX-UHFFFAOYSA-N
MW381.32 g/mol
LogP2.45
Rot. Bonds3

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 90567505) has the molecular formula C16H17F6N3O and a molecular weight of 381.32 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID90567505
Molecular FormulaC16H17F6N3O
Molecular Weight381.32 g/mol
Exact Mass381.13
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC1CN2CCN1CC2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F6N3O/c17-15(18,19)11-5-10(6-12(7-11)16(20,21)22)14(26)23-8-13-9-24-1-3-25(13)4-2-24/h5-7,13H,1-4,8-9H2,(H,23,26)
InChIKeyNOXYSSNVVZSPJX-UHFFFAOYSA-N
XLogP2.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 90567503
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60598298
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide
CID 167951747
N-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 123412557
5-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)pyridine-2,5-dicarboxamide
CID 146091681
N-(piperidin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 119461836
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134422953
N-(2-piperazin-1-ylethyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 119446681
3-iodo-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 86886749
N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 16919018
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 16918866
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)prop-2-enamide
CID 130949482

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide (CID 90567505) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide is O=C(NCC1CN2CCN1CC2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is NOXYSSNVVZSPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N3O/c17-15(18,19)11-5-10(6-12(7-11)16(20,21)22)14(26)23-8-13-9-24-1-3-25(13)4-2-24/h5-7,13H,1-4,8-9H2,(H,23,26).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 381.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 90567505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).