(3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C22H29F3N2O4 — CID 127023881

IUPAC(3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCC1)[C@@H]1CC[C@@H]2[C@@H](CCN2CCc2ccccc2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c23-20(21-16-7-4-8-16)19-10-9-17-18(24-19)12-14-22(17)13-11-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-3,5-6,16-19H,4,7-14H2,(H,21,23);(H,6,7)/t17-,18-,19+;/m1./s1
InChIKeySGJRGBZHMHLCFC-HNOOLODWSA-N
MW442.48 g/mol
LogP3.15
Rot. Bonds5

About (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023881) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023881
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name(3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCC1)[C@@H]1CC[C@@H]2[C@@H](CCN2CCc2ccccc2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c23-20(21-16-7-4-8-16)19-10-9-17-18(24-19)12-14-22(17)13-11-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-3,5-6,16-19H,4,7-14H2,(H,21,23);(H,6,7)/t17-,18-,19+;/m1./s1
InChIKeySGJRGBZHMHLCFC-HNOOLODWSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 127023881) is (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCC1)[C@@H]1CC[C@@H]2[C@@H](CCN2CCc2ccccc2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SGJRGBZHMHLCFC-HNOOLODWSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c23-20(21-16-7-4-8-16)19-10-9-17-18(24-19)12-14-22(17)13-11-15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-3,5-6,16-19H,4,7-14H2,(H,21,23);(H,6,7)/t17-,18-,19+;/m1./s1.
What are the key properties of (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).