[(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C21H29F3N2O6 — CID 155845160

IUPAC[(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2C[C@H](C(=O)N3CCOCC3)[C@@H]3CCO[C@@H]3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O4.C2HF3O2/c1-2-14-3-4-15(25-14)11-20-12-17(16-5-8-24-18(16)13-20)19(22)21-6-9-23-10-7-21;3-2(4,5)1(6)7/h3-4,16-18H,2,5-13H2,1H3;(H,6,7)/t16-,17-,18+;/m0./s1
InChIKeyIDAGZUIZSJFUSC-WSLRHHBVSA-N
MW462.47 g/mol
LogP2.17
Rot. Bonds4

About [(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155845160) has the molecular formula C21H29F3N2O6 and a molecular weight of 462.47 g/mol. Its IUPAC name is [(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155845160
Molecular FormulaC21H29F3N2O6
Molecular Weight462.47 g/mol
Exact Mass462.20
IUPAC Name[(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2C[C@H](C(=O)N3CCOCC3)[C@@H]3CCO[C@@H]3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O4.C2HF3O2/c1-2-14-3-4-15(25-14)11-20-12-17(16-5-8-24-18(16)13-20)19(22)21-6-9-23-10-7-21;3-2(4,5)1(6)7/h3-4,16-18H,2,5-13H2,1H3;(H,6,7)/t16-,17-,18+;/m0./s1
InChIKeyIDAGZUIZSJFUSC-WSLRHHBVSA-N
XLogP2.17
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3aS,4S,7aS)-6-benzyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842247
(1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155827114
[(3aS,4R,7aS)-6-[(5-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 97365003
[(3aR,4S,7aR)-6-[(4-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 124796612
(3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155824637
(3aS,4S,7aS)-6-benzyl-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824688
[(1R,5S,6S)-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826747
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155863180
5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155832797
[(3aS,4S,7aS)-6-(1-fluorocyclopropanecarbonyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone
CID 131684769
(3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825964
[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155823418

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155845160) is [(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is CCc1ccc(CN2C[C@H](C(=O)N3CCOCC3)[C@@H]3CCO[C@@H]3C2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IDAGZUIZSJFUSC-WSLRHHBVSA-N. The full InChI is InChI=1S/C19H28N2O4.C2HF3O2/c1-2-14-3-4-15(25-14)11-20-12-17(16-5-8-24-18(16)13-20)19(22)21-6-9-23-10-7-21;3-2(4,5)1(6)7/h3-4,16-18H,2,5-13H2,1H3;(H,6,7)/t16-,17-,18+;/m0./s1.
What are the key properties of [(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aS)-6-[(5-ethylfuran-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).