4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid

C19H22F3N3O4 — CID 127021707

IUPAC4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-19(2)15-11-20(14-4-3-9-22-16(14)15)17(21)13-7-5-12(10-18)6-8-13;3-2(4,5)1(6)7/h5-8,14-16H,3-4,9,11H2,1-2H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyJMUYLRXNTMEBML-IFKKJYDISA-N
MW413.40 g/mol
LogP2.13
Rot. Bonds2

About 4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid

4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127021707) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is 4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID127021707
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-19(2)15-11-20(14-4-3-9-22-16(14)15)17(21)13-7-5-12(10-18)6-8-13;3-2(4,5)1(6)7/h5-8,14-16H,3-4,9,11H2,1-2H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyJMUYLRXNTMEBML-IFKKJYDISA-N
XLogP2.13
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 127021707) is 4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is JMUYLRXNTMEBML-IFKKJYDISA-N. The full InChI is InChI=1S/C17H21N3O2.C2HF3O2/c1-19(2)15-11-20(14-4-3-9-22-16(14)15)17(21)13-7-5-12(10-18)6-8-13;3-2(4,5)1(6)7/h5-8,14-16H,3-4,9,11H2,1-2H3;(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of 4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).