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

C21H33F3N2O5 — CID 155849020

IUPACN-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N[C@@H]1CN(CC2CCOCC2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N2O3.C2HF3O2/c22-18(10-14-3-4-14)20-17-13-21(11-15-5-8-23-9-6-15)12-16-2-1-7-24-19(16)17;3-2(4,5)1(6)7/h14-17,19H,1-13H2,(H,20,22);(H,6,7)/t16-,17+,19-;/m0./s1
InChIKeyBPIURFPFNMCIAW-VENMBWNLSA-N
MW450.50 g/mol
LogP2.44
Rot. Bonds5

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

N-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155849020) has the molecular formula C21H33F3N2O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155849020
Molecular FormulaC21H33F3N2O5
Molecular Weight450.50 g/mol
Exact Mass450.23
IUPAC NameN-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N[C@@H]1CN(CC2CCOCC2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N2O3.C2HF3O2/c22-18(10-14-3-4-14)20-17-13-21(11-15-5-8-23-9-6-15)12-16-2-1-7-24-19(16)17;3-2(4,5)1(6)7/h14-17,19H,1-13H2,(H,20,22);(H,6,7)/t16-,17+,19-;/m0./s1
InChIKeyBPIURFPFNMCIAW-VENMBWNLSA-N
XLogP2.44
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(4aS,8R,8aS)-6-(cyclopropylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827983
N-[(4aS,8R,8aS)-6-(2-methoxyacetyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
CID 97379853
N-[(4aS,8R,8aS)-6-(2-methoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155834795
ethane;2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 142563523
N-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155867705
2-cyclopropyl-N-[[7-(oxan-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155855876
(4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155845195
N-[(3S,3aS,7aS)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155832661
2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 127022221
(4aS,8R,8aS)-8-morpholin-4-yl-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155845227
(4aS,8R,8aS)-6-ethylsulfonyl-N-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid
CID 155848709
N-[1-acetyl-6-(trifluoromethyl)piperidin-3-yl]-2-(oxan-4-yl)acetamide
CID 167780963

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid (CID 155849020) is N-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid is O=C(CC1CC1)N[C@@H]1CN(CC2CCOCC2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is BPIURFPFNMCIAW-VENMBWNLSA-N. The full InChI is InChI=1S/C19H32N2O3.C2HF3O2/c22-18(10-14-3-4-14)20-17-13-21(11-15-5-8-23-9-6-15)12-16-2-1-7-24-19(16)17;3-2(4,5)1(6)7/h14-17,19H,1-13H2,(H,20,22);(H,6,7)/t16-,17+,19-;/m0./s1.
What are the key properties of N-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid?
N-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-(oxan-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).