N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H20F3N3O — CID 63708403

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CN2CCC1CC2)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H20F3N3O/c14-13(15,16)12(3-4-17-8-12)11(20)18-10-7-19-5-1-9(10)2-6-19/h9-10,17H,1-8H2,(H,18,20)
InChIKeyPBRBXGOOUCHKND-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.74
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 63708403) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID63708403
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CN2CCC1CC2)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H20F3N3O/c14-13(15,16)12(3-4-17-8-12)11(20)18-10-7-19-5-1-9(10)2-6-19/h9-10,17H,1-8H2,(H,18,20)
InChIKeyPBRBXGOOUCHKND-UHFFFAOYSA-N
XLogP0.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpyrrolidine-3-carboxamide
CID 63138598
N-cyclopropyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63708209
N-(2-methylcyclopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63709144
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63709848
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpiperidine-2-carboxamide
CID 104596076
3-(trifluoromethyl)pyrrolidine-3-carbohydrazide
CID 63992790
N-cyclopropylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 103308296
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide
CID 80591990
N-(cyclohexylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63708236
N-[(4-methylmorpholin-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 79082179
(3R)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 51647572
N-methylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 103287344

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 63708403) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is O=C(NC1CN2CCC1CC2)C1(C(F)(F)F)CCNC1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is PBRBXGOOUCHKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c14-13(15,16)12(3-4-17-8-12)11(20)18-10-7-19-5-1-9(10)2-6-19/h9-10,17H,1-8H2,(H,18,20).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 291.32 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 63708403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).