N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide

C19H21F3N4O2 — CID 22897002

IUPACN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide
SMILESC[C@H]1[C@H](NC(=O)c2ccc(Oc3cnc(C(F)(F)F)[nH]3)cc2)C2CCN1CC2
InChIInChI=1S/C19H21F3N4O2/c1-11-16(12-6-8-26(11)9-7-12)25-17(27)13-2-4-14(5-3-13)28-15-10-23-18(24-15)19(20,21)22/h2-5,10-12,16H,6-9H2,1H3,(H,23,24)(H,25,27)/t11-,16-/m0/s1
InChIKeyDKVKRGIJHLYSLJ-ZBEGNZNMSA-N
MW394.40 g/mol
LogP3.43
Rot. Bonds4

About N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide

N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide (PubChem CID 22897002) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide
PubChem CID22897002
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide
SMILESC[C@H]1[C@H](NC(=O)c2ccc(Oc3cnc(C(F)(F)F)[nH]3)cc2)C2CCN1CC2
InChIInChI=1S/C19H21F3N4O2/c1-11-16(12-6-8-26(11)9-7-12)25-17(27)13-2-4-14(5-3-13)28-15-10-23-18(24-15)19(20,21)22/h2-5,10-12,16H,6-9H2,1H3,(H,23,24)(H,25,27)/t11-,16-/m0/s1
InChIKeyDKVKRGIJHLYSLJ-ZBEGNZNMSA-N
XLogP3.43
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383576
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]benzamide
CID 22897005
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-methyl-2-pyridinyl)oxy]benzamide
CID 18399841
4-[(2-acetamido-1,3-oxazol-5-yl)oxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383823
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide
CID 18383644
4-[(2-cyano-1,3-thiazol-5-yl)oxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383246
4-[(5-cyano-1,3-oxazol-2-yl)oxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383958
4-[(5-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383251
4-(5-chlorothiophen-2-yl)oxy-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383864
4-(5-acetamidofuran-2-yl)oxy-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897048
4-[(4-acetyl-1,3-thiazol-2-yl)oxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383486
4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10133823

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide?
The IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide (CID 22897002) is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide.
What is the SMILES notation for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide?
The canonical SMILES for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide is C[C@H]1[C@H](NC(=O)c2ccc(Oc3cnc(C(F)(F)F)[nH]3)cc2)C2CCN1CC2.
What is the InChIKey of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide?
The InChIKey is DKVKRGIJHLYSLJ-ZBEGNZNMSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-11-16(12-6-8-26(11)9-7-12)25-17(27)13-2-4-14(5-3-13)28-15-10-23-18(24-15)19(20,21)22/h2-5,10-12,16H,6-9H2,1H3,(H,23,24)(H,25,27)/t11-,16-/m0/s1.
What are the key properties of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide?
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide has a molecular weight of 394.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[[2-(trifluoromethyl)-1H-imidazol-5-yl]oxy]benzamide is sourced from PubChem (CID 22897002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).