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

C21H26F3N3O4 — CID 127021706

IUPAC4-[(3R,3aS,7aR)-3-(diethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCCN(CC)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c1-3-21(4-2)17-13-22(16-6-5-11-24-18(16)17)19(23)15-9-7-14(12-20)8-10-15;3-2(4,5)1(6)7/h7-10,16-18H,3-6,11,13H2,1-2H3;(H,6,7)/t16-,17-,18+;/m1./s1
InChIKeyCHMCRNRLPPBWDK-GDMHMRSESA-N
MW441.45 g/mol
LogP2.91
Rot. Bonds4

About 4-[(3R,3aS,7aR)-3-(diethylamino)-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-(diethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127021706) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 4-[(3R,3aS,7aR)-3-(diethylamino)-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-(diethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID127021706
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Name4-[(3R,3aS,7aR)-3-(diethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCCN(CC)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c1-3-21(4-2)17-13-22(16-6-5-11-24-18(16)17)19(23)15-9-7-14(12-20)8-10-15;3-2(4,5)1(6)7/h7-10,16-18H,3-6,11,13H2,1-2H3;(H,6,7)/t16-,17-,18+;/m1./s1
InChIKeyCHMCRNRLPPBWDK-GDMHMRSESA-N
XLogP2.91
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R,3aS,7aR)-3-(diethylamino)-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-(diethylamino)-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-(diethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 127021706) is 4-[(3R,3aS,7aR)-3-(diethylamino)-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-(diethylamino)-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-(diethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid is CCN(CC)[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-(diethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is CHMCRNRLPPBWDK-GDMHMRSESA-N. The full InChI is InChI=1S/C19H25N3O2.C2HF3O2/c1-3-21(4-2)17-13-22(16-6-5-11-24-18(16)17)19(23)15-9-7-14(12-20)8-10-15;3-2(4,5)1(6)7/h7-10,16-18H,3-6,11,13H2,1-2H3;(H,6,7)/t16-,17-,18+;/m1./s1.
What are the key properties of 4-[(3R,3aS,7aR)-3-(diethylamino)-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-(diethylamino)-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 441.45 g/mol, XLogP of 2.91, 4 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-(diethylamino)-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 127021706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).