(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H22F3N3O4 — CID 155825991

IUPAC(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-19(2)17(21)16-9-14-15(22-16)6-7-20(14)11-13-5-3-4-12(8-13)10-18;3-2(4,5)1(6)7/h3-5,8,14-16H,6-7,9,11H2,1-2H3;(H,6,7)/t14-,15-,16+;/m0./s1
InChIKeySDXZYFULFKSPGY-MLZPLGHASA-N
MW413.40 g/mol
LogP2.01
Rot. Bonds3

About (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155825991) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155825991
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-19(2)17(21)16-9-14-15(22-16)6-7-20(14)11-13-5-3-4-12(8-13)10-18;3-2(4,5)1(6)7/h3-5,8,14-16H,6-7,9,11H2,1-2H3;(H,6,7)/t14-,15-,16+;/m0./s1
InChIKeySDXZYFULFKSPGY-MLZPLGHASA-N
XLogP2.01
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[(3aS,5R,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155851289
(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461059
3-[[(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155823582
(3aR,5R,7aR)-1-(furan-2-ylmethyl)-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155853066
(2R,3aS,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843414
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
3-[(4-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)methyl]benzonitrile
CID 118750626
3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155836722
3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile
CID 117045351
3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile
CID 114221055
3-[[(3aS,6aR)-4-ethyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 98777131
[(2R,3aS,6aS)-4-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 171685843

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155825991) is (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SDXZYFULFKSPGY-MLZPLGHASA-N. The full InChI is InChI=1S/C17H21N3O2.C2HF3O2/c1-19(2)17(21)16-9-14-15(22-16)6-7-20(14)11-13-5-3-4-12(8-13)10-18;3-2(4,5)1(6)7/h3-5,8,14-16H,6-7,9,11H2,1-2H3;(H,6,7)/t14-,15-,16+;/m0./s1.
What are the key properties of (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).