N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide

C21H22F3N3O3 — CID 87999259

IUPACN-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide
SMILESCC1CC2CCN1C[C@@H]2NC(=O)c1ccc(-c2ccccc2NC(=O)C(F)(F)F)o1
InChIInChI=1S/C21H22F3N3O3/c1-12-10-13-8-9-27(12)11-16(13)25-19(28)18-7-6-17(30-18)14-4-2-3-5-15(14)26-20(29)21(22,23)24/h2-7,12-13,16H,8-11H2,1H3,(H,25,28)(H,26,29)/t12?,13?,16-/m0/s1
InChIKeyWNCJRJSGRZIFLW-ZUEPYMLJSA-N
MW421.42 g/mol
LogP3.66
Rot. Bonds4

About N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide

N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide (PubChem CID 87999259) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide
PubChem CID87999259
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC NameN-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide
SMILESCC1CC2CCN1C[C@@H]2NC(=O)c1ccc(-c2ccccc2NC(=O)C(F)(F)F)o1
InChIInChI=1S/C21H22F3N3O3/c1-12-10-13-8-9-27(12)11-16(13)25-19(28)18-7-6-17(30-18)14-4-2-3-5-15(14)26-20(29)21(22,23)24/h2-7,12-13,16H,8-11H2,1H3,(H,25,28)(H,26,29)/t12?,13?,16-/m0/s1
InChIKeyWNCJRJSGRZIFLW-ZUEPYMLJSA-N
XLogP3.66
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide (CID 87999259) is N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide is CC1CC2CCN1C[C@@H]2NC(=O)c1ccc(-c2ccccc2NC(=O)C(F)(F)F)o1.
What is the InChIKey of N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide?
The InChIKey is WNCJRJSGRZIFLW-ZUEPYMLJSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-12-10-13-8-9-27(12)11-16(13)25-19(28)18-7-6-17(30-18)14-4-2-3-5-15(14)26-20(29)21(22,23)24/h2-7,12-13,16H,8-11H2,1H3,(H,25,28)(H,26,29)/t12?,13?,16-/m0/s1.
What are the key properties of N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide?
N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-6-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 87999259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).