(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

C23H31F3N2O4 — CID 127022423

IUPAC(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
SMILESO=C(NC1CCC1)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c24-21(22-17-7-4-8-17)18-11-14-25-20-10-13-23(15-19(18)20)12-9-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6,17-20H,4,7-15H2,(H,22,24);(H,6,7)/t18-,19+,20-;/m1./s1
InChIKeyGNWUCPGKMDBXRW-QGPGBOAMSA-N
MW456.51 g/mol
LogP3.26
Rot. Bonds5

About (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

(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 (PubChem CID 127022423) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127022423
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name(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
SMILESO=C(NC1CCC1)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c24-21(22-17-7-4-8-17)18-11-14-25-20-10-13-23(15-19(18)20)12-9-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6,17-20H,4,7-15H2,(H,22,24);(H,6,7)/t18-,19+,20-;/m1./s1
InChIKeyGNWUCPGKMDBXRW-QGPGBOAMSA-N
XLogP3.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC1CCC1)[C@@H]1CCO[C@@H]2CCN(CCc3ccccc3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is GNWUCPGKMDBXRW-QGPGBOAMSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c24-21(22-17-7-4-8-17)18-11-14-25-20-10-13-23(15-19(18)20)12-9-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6,17-20H,4,7-15H2,(H,22,24);(H,6,7)/t18-,19+,20-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 456.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127022423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).