(3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

C22H29F3N2O4 — CID 155824673

IUPAC(3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@H](C(=O)NCC3CC3)C[C@H]3OCC[C@H]32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-14-2-4-16(5-3-14)12-22-13-17(10-19-18(22)8-9-24-19)20(23)21-11-15-6-7-15;3-2(4,5)1(6)7/h2-5,15,17-19H,6-13H2,1H3,(H,21,23);(H,6,7)/t17-,18-,19-;/m1./s1
InChIKeyQZIGNGYNNNNECM-OYXQGUJPSA-N
MW442.48 g/mol
LogP3.13
Rot. Bonds5

About (3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

(3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155824673) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155824673
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name(3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C[C@H](C(=O)NCC3CC3)C[C@H]3OCC[C@H]32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-14-2-4-16(5-3-14)12-22-13-17(10-19-18(22)8-9-24-19)20(23)21-11-15-6-7-15;3-2(4,5)1(6)7/h2-5,15,17-19H,6-13H2,1H3,(H,21,23);(H,6,7)/t17-,18-,19-;/m1./s1
InChIKeyQZIGNGYNNNNECM-OYXQGUJPSA-N
XLogP3.13
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97365065
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97380349
(3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97380364
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97404098
(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461412
2-oxo-N-(2-(tetrahydrofuran-2-yl)-1-(p-tolyl)ethyl)-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171903985
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127021462
(2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021948
[(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022103
[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022105
(2S,3aS,7aS)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022279
(3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127022403

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155824673) is (3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@H](C(=O)NCC3CC3)C[C@H]3OCC[C@H]32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QZIGNGYNNNNECM-OYXQGUJPSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c1-14-2-4-16(5-3-14)12-22-13-17(10-19-18(22)8-9-24-19)20(23)21-11-15-6-7-15;3-2(4,5)1(6)7/h2-5,15,17-19H,6-13H2,1H3,(H,21,23);(H,6,7)/t17-,18-,19-;/m1./s1.
What are the key properties of (3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR)-N-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).