2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

C18H25F3N2O4 — CID 155852639

IUPAC2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@@H]3C(CC(=O)NC(C)C)[C@@H]3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2.C2HF3O2/c1-10(2)17-16(19)6-13-14-8-18(9-15(13)14)7-12-5-4-11(3)20-12;3-2(4,5)1(6)7/h4-5,10,13-15H,6-9H2,1-3H3,(H,17,19);(H,6,7)/t13?,14-,15+;
InChIKeyXBIXIGNVTVDEJW-XZPOUAKSSA-N
MW390.40 g/mol
LogP2.81
Rot. Bonds5

About 2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155852639) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155852639
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Name2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@@H]3C(CC(=O)NC(C)C)[C@@H]3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2.C2HF3O2/c1-10(2)17-16(19)6-13-14-8-18(9-15(13)14)7-12-5-4-11(3)20-12;3-2(4,5)1(6)7/h4-5,10,13-15H,6-9H2,1-3H3,(H,17,19);(H,6,7)/t13?,14-,15+;
InChIKeyXBIXIGNVTVDEJW-XZPOUAKSSA-N
XLogP2.81
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S,5R)-3-(furan-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide
CID 98815635
2-[(3aR,7S,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155841249
N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127023124
(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72907448
(1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155851330
2-[(5-methylfuran-2-yl)methylamino]-N-propan-2-ylacetamide
CID 43400024
[(3aR,7R,7aR)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021806
(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-[(5-methylfuran-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023734
(3aR,7S,7aS)-2-[(5-methylfuran-2-yl)methyl]-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155855761
(2R,3aR,6aR)-N-methyl-5-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155861363
2-methyl-1-[2-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 134071351
(4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 155856725

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (CID 155852639) is 2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@@H]3C(CC(=O)NC(C)C)[C@@H]3C2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XBIXIGNVTVDEJW-XZPOUAKSSA-N. The full InChI is InChI=1S/C16H24N2O2.C2HF3O2/c1-10(2)17-16(19)6-13-14-8-18(9-15(13)14)7-12-5-4-11(3)20-12;3-2(4,5)1(6)7/h4-5,10,13-15H,6-9H2,1-3H3,(H,17,19);(H,6,7)/t13?,14-,15+;.
What are the key properties of 2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 390.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).