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

C15H18F3N3O — CID 90567503

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESO=C(NCC1CN2CCN1CC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)12-3-1-2-11(8-12)14(22)19-9-13-10-20-4-6-21(13)7-5-20/h1-3,8,13H,4-7,9-10H2,(H,19,22)
InChIKeyPVYQLACXEKMWMP-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.43
Rot. Bonds3

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

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 90567503) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID90567503
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESO=C(NCC1CN2CCN1CC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)12-3-1-2-11(8-12)14(22)19-9-13-10-20-4-6-21(13)7-5-20/h1-3,8,13H,4-7,9-10H2,(H,19,22)
InChIKeyPVYQLACXEKMWMP-UHFFFAOYSA-N
XLogP1.43
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 90567505
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide
CID 90567495
N-[[3-(1-methylazetidin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethyl)benzamide
CID 68780307
N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide
CID 91814223
4-fluoro-N-[[(3R)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]benzamide
CID 42356810
N-benzyl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]piperidine-1-carboxamide
CID 45237908
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-[[3-(cyclopentylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-(trifluoromethyl)benzamide
CID 69471068
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
N-(1-adamantylmethyl)-3-(trifluoromethyl)benzamide
CID 4553132
N-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 69170249

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide (CID 90567503) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide is O=C(NCC1CN2CCN1CC2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is PVYQLACXEKMWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c16-15(17,18)12-3-1-2-11(8-12)14(22)19-9-13-10-20-4-6-21(13)7-5-20/h1-3,8,13H,4-7,9-10H2,(H,19,22).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 313.32 g/mol, XLogP of 1.43, 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-(trifluoromethyl)benzamide is sourced from PubChem (CID 90567503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).