(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

C20H27F4N3O4 — CID 127023269

IUPAC(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
SMILESCN(C)C[C@H]1OC[C@@H]2CN(C(=O)NCc3cccc(F)c3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26FN3O2.C2HF3O2/c1-21(2)11-17-16-6-7-22(10-14(16)12-24-17)18(23)20-9-13-4-3-5-15(19)8-13;3-2(4,5)1(6)7/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H,20,23);(H,6,7)/t14-,16-,17+;/m0./s1
InChIKeyBENREQAURLZMDE-SZIOFJSKSA-N
MW449.45 g/mol
LogP2.57
Rot. Bonds4

About (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

(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 (PubChem CID 127023269) has the molecular formula C20H27F4N3O4 and a molecular weight of 449.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127023269
Molecular FormulaC20H27F4N3O4
Molecular Weight449.45 g/mol
Exact Mass449.19
IUPAC Name(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
SMILESCN(C)C[C@H]1OC[C@@H]2CN(C(=O)NCc3cccc(F)c3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26FN3O2.C2HF3O2/c1-21(2)11-17-16-6-7-22(10-14(16)12-24-17)18(23)20-9-13-4-3-5-15(19)8-13;3-2(4,5)1(6)7/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H,20,23);(H,6,7)/t14-,16-,17+;/m0./s1
InChIKeyBENREQAURLZMDE-SZIOFJSKSA-N
XLogP2.57
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(3S,3aR,7aR)-3-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide
CID 97408153
(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
CID 97459773
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
CID 97459794
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
CID 97459960
3-(8-Benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 118745397
(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127021684
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
N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022605
(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
N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022962
(5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 127023509

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C[C@H]1OC[C@@H]2CN(C(=O)NCc3cccc(F)c3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is BENREQAURLZMDE-SZIOFJSKSA-N. The full InChI is InChI=1S/C18H26FN3O2.C2HF3O2/c1-21(2)11-17-16-6-7-22(10-14(16)12-24-17)18(23)20-9-13-4-3-5-15(19)8-13;3-2(4,5)1(6)7/h3-5,8,14,16-17H,6-7,9-12H2,1-2H3,(H,20,23);(H,6,7)/t14-,16-,17+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 449.45 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127023269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).