N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

C21H27F3N2O4 — CID 127024034

IUPACN-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN(Cc2ccccc2)C[C@@H]2CCCO[C@@H]21)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-19(15-8-9-15)20-17-13-21(11-14-5-2-1-3-6-14)12-16-7-4-10-23-18(16)17;3-2(4,5)1(6)7/h1-3,5-6,15-18H,4,7-13H2,(H,20,22);(H,6,7)/t16-,17+,18-;/m0./s1
InChIKeyYCWVLOVFNICEAK-RXQQAGQTSA-N
MW428.45 g/mol
LogP2.83
Rot. Bonds4

About N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid

N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127024034) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID127024034
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC NameN-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN(Cc2ccccc2)C[C@@H]2CCCO[C@@H]21)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-19(15-8-9-15)20-17-13-21(11-14-5-2-1-3-6-14)12-16-7-4-10-23-18(16)17;3-2(4,5)1(6)7/h1-3,5-6,15-18H,4,7-13H2,(H,20,22);(H,6,7)/t16-,17+,18-;/m0./s1
InChIKeyYCWVLOVFNICEAK-RXQQAGQTSA-N
XLogP2.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide
CID 97364547
N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
CID 97379842
N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127021570
(4R,4aS,8aR)-N-cyclopropyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022045
(4R,4aR,8aR)-N-cyclobutyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022423
(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022759
[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 127023817
(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127023843
[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 127023988
1-[(4aS,8R,8aR)-8-(5-aminopentyl)-4-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2,2,2-trifluoroethanone
CID 166710524
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[morpholin-3-yl(phenyl)methyl]piperazine-1-carboxylate
CID 175136175
1-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
CID 97379824

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid (CID 127024034) is N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1CN(Cc2ccccc2)C[C@@H]2CCCO[C@@H]21)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YCWVLOVFNICEAK-RXQQAGQTSA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c22-19(15-8-9-15)20-17-13-21(11-14-5-2-1-3-6-14)12-16-7-4-10-23-18(16)17;3-2(4,5)1(6)7/h1-3,5-6,15-18H,4,7-13H2,(H,20,22);(H,6,7)/t16-,17+,18-;/m0./s1.
What are the key properties of N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid?
N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 428.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).