(3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid

C21H27F3N2O6 — CID 127021607

IUPAC(3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@@]12CCO[C@@H]1CCN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O4.C2HF3O2/c1-13(2)20-18(22)19-6-8-23-17(19)5-7-21(11-19)10-14-3-4-15-16(9-14)25-12-24-15;3-2(4,5)1(6)7/h3-4,9,13,17H,5-8,10-12H2,1-2H3,(H,20,22);(H,6,7)/t17-,19-;/m1./s1
InChIKeyXLFRCPXQKKDEKE-POCMBTLOSA-N
MW460.45 g/mol
LogP2.55
Rot. Bonds4

About (3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021607) has the molecular formula C21H27F3N2O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is (3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021607
Molecular FormulaC21H27F3N2O6
Molecular Weight460.45 g/mol
Exact Mass460.18
IUPAC Name(3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@@]12CCO[C@@H]1CCN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O4.C2HF3O2/c1-13(2)20-18(22)19-6-8-23-17(19)5-7-21(11-19)10-14-3-4-15-16(9-14)25-12-24-15;3-2(4,5)1(6)7/h3-4,9,13,17H,5-8,10-12H2,1-2H3,(H,20,22);(H,6,7)/t17-,19-;/m1./s1
InChIKeyXLFRCPXQKKDEKE-POCMBTLOSA-N
XLogP2.55
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,7aR)-N-cyclobutyl-5-[(5-ethylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155828189
(2R,3aS,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843414
2-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155833689
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
(3aR,7aR)-N-cyclopropyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155868833
1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72922657
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97148072
(4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
CID 155867347
5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
CID 155861908
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 56908703
N-[3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048629
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155839179

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid (CID 127021607) is (3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)[C@@]12CCO[C@@H]1CCN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XLFRCPXQKKDEKE-POCMBTLOSA-N. The full InChI is InChI=1S/C19H26N2O4.C2HF3O2/c1-13(2)20-18(22)19-6-8-23-17(19)5-7-21(11-19)10-14-3-4-15-16(9-14)25-12-24-15;3-2(4,5)1(6)7/h3-4,9,13,17H,5-8,10-12H2,1-2H3,(H,20,22);(H,6,7)/t17-,19-;/m1./s1.
What are the key properties of (3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).