N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide

C19H24F3N3O2 — CID 70161749

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(OC2CCC(C(F)(F)F)N2)cc1
InChIInChI=1S/C19H24F3N3O2/c20-19(21,22)16-5-6-17(24-16)27-14-3-1-13(2-4-14)18(26)23-15-11-25-9-7-12(15)8-10-25/h1-4,12,15-17,24H,5-11H2,(H,23,26)/t15-,16?,17?/m0/s1
InChIKeyJXZXNZHWZVRQGE-GTPINHCMSA-N
MW383.41 g/mol
LogP2.53
Rot. Bonds4

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide (PubChem CID 70161749) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide
PubChem CID70161749
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(OC2CCC(C(F)(F)F)N2)cc1
InChIInChI=1S/C19H24F3N3O2/c20-19(21,22)16-5-6-17(24-16)27-14-3-1-13(2-4-14)18(26)23-15-11-25-9-7-12(15)8-10-25/h1-4,12,15-17,24H,5-11H2,(H,23,26)/t15-,16?,17?/m0/s1
InChIKeyJXZXNZHWZVRQGE-GTPINHCMSA-N
XLogP2.53
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-propoxybenzamide
CID 5136899
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[4-(trifluoromethyl)thiophen-2-yl]oxybenzamide
CID 18399895
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]oxy]benzamide
CID 18383665
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[2-(trifluoromethyl)-1,3-oxazol-5-yl]oxy]benzamide
CID 18383899
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-methoxy-1,3,4-oxadiazol-2-yl)oxy]benzamide
CID 18383923
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
4-[(5-acetyl-1H-pyrrol-2-yl)oxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383494
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-phenoxybenzamide
CID 22573649
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-methoxyphenoxy)benzamide
CID 10154995
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide (CID 70161749) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide is O=C(N[C@H]1CN2CCC1CC2)c1ccc(OC2CCC(C(F)(F)F)N2)cc1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide?
The InChIKey is JXZXNZHWZVRQGE-GTPINHCMSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c20-19(21,22)16-5-6-17(24-16)27-14-3-1-13(2-4-14)18(26)23-15-11-25-9-7-12(15)8-10-25/h1-4,12,15-17,24H,5-11H2,(H,23,26)/t15-,16?,17?/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide has a molecular weight of 383.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[5-(trifluoromethyl)pyrrolidin-2-yl]oxybenzamide is sourced from PubChem (CID 70161749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).