N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid

C23H23F3N2O6 — CID 70024793

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(-c2cccc(C(F)(F)F)c2)o1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19F3N2O2.C4H4O4/c20-19(21,22)14-3-1-2-13(10-14)16-4-5-17(26-16)18(25)23-15-11-24-8-6-12(15)7-9-24;5-3(6)1-2-4(7)8/h1-5,10,12,15H,6-9,11H2,(H,23,25);1-2H,(H,5,6)(H,7,8)/t15-;/m0./s1
InChIKeyLCPHZZPWFFCXKK-RSAXXLAASA-N
MW480.44 g/mol
LogP3.50
Rot. Bonds5

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid (PubChem CID 70024793) has the molecular formula C23H23F3N2O6 and a molecular weight of 480.44 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid
PubChem CID70024793
Molecular FormulaC23H23F3N2O6
Molecular Weight480.44 g/mol
Exact Mass480.15
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(-c2cccc(C(F)(F)F)c2)o1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19F3N2O2.C4H4O4/c20-19(21,22)14-3-1-2-13(10-14)16-4-5-17(26-16)18(25)23-15-11-24-8-6-12(15)7-9-24;5-3(6)1-2-4(7)8/h1-5,10,12,15H,6-9,11H2,(H,23,25);1-2H,(H,5,6)(H,7,8)/t15-;/m0./s1
InChIKeyLCPHZZPWFFCXKK-RSAXXLAASA-N
XLogP3.50
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(5-methylfuran-2-yl)phenyl]furan-2-carboxamide
CID 18180447
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 18180318
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-pyrrolidin-1-ylphenyl)furan-2-carboxamide
CID 18181247
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(methylcarbamoyl)phenyl]furan-2-carboxamide
CID 18182100
N-[(3R,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-5-phenylfuran-2-carboxamide
CID 59113576
5-(3-aminophenyl)-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]furan-2-carboxamide
CID 20815050
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(benzenesulfonamido)phenyl]furan-2-carboxamide
CID 18181787
5-(4-anilinophenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide
CID 18180723
(E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 158852236
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 4602961
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-ylfuran-2-carboxamide
CID 23599456
N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 86938375

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid (CID 70024793) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid is O=C(N[C@H]1CN2CCC1CC2)c1ccc(-c2cccc(C(F)(F)F)c2)o1.O=C(O)C=CC(=O)O.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid?
The InChIKey is LCPHZZPWFFCXKK-RSAXXLAASA-N. The full InChI is InChI=1S/C19H19F3N2O2.C4H4O4/c20-19(21,22)14-3-1-2-13(10-14)16-4-5-17(26-16)18(25)23-15-11-24-8-6-12(15)7-9-24;5-3(6)1-2-4(7)8/h1-5,10,12,15H,6-9,11H2,(H,23,25);1-2H,(H,5,6)(H,7,8)/t15-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid has a molecular weight of 480.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide;but-2-enedioic acid is sourced from PubChem (CID 70024793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).