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

C19H26F3N3O4 — CID 155826719

IUPAC(3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)NCc2ccccc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-19(2)15-12-20(14-9-6-10-22-16(14)15)17(21)18-11-13-7-4-3-5-8-13;3-2(4,5)1(6)7/h3-5,7-8,14-16H,6,9-12H2,1-2H3,(H,18,21);(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyQMESJHUNWQGVDK-IFKKJYDISA-N
MW417.43 g/mol
LogP2.32
Rot. Bonds3

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

(3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826719) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is (3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826719
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name(3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)NCc2ccccc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-19(2)15-12-20(14-9-6-10-22-16(14)15)17(21)18-11-13-7-4-3-5-8-13;3-2(4,5)1(6)7/h3-5,7-8,14-16H,6,9-12H2,1-2H3,(H,18,21);(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyQMESJHUNWQGVDK-IFKKJYDISA-N
XLogP2.32
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775288
tert-butyl (3R,4aS,7aS)-3-[4-(trifluoromethyl)phenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 168304813
3-(8-Benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 118745397
(3aR,5S,7aR)-N-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
CID 125238704
2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021737
2-[[(3S,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021738
2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021917
2-[[(3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022054
3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 127022586
(5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 127022912
3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 127022934
(1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127023269

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155826719) is (3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CN(C(=O)NCc2ccccc2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QMESJHUNWQGVDK-IFKKJYDISA-N. The full InChI is InChI=1S/C17H25N3O2.C2HF3O2/c1-19(2)15-12-20(14-9-6-10-22-16(14)15)17(21)18-11-13-7-4-3-5-8-13;3-2(4,5)1(6)7/h3-5,7-8,14-16H,6,9-12H2,1-2H3,(H,18,21);(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of (3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid?
(3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-N-benzyl-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).