(3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid

C20H23F5N2O4 — CID 127022620

IUPAC(3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22F2N2O2.C2HF3O2/c19-18(20)6-15(7-18)21-16(23)17-11-22(9-14(17)10-24-12-17)8-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,14-15H,6-12H2,(H,21,23);(H,6,7)/t14-,17-;/m1./s1
InChIKeyVMPFGZNHKSFFEQ-SATBOSKTSA-N
MW450.40 g/mol
LogP2.68
Rot. Bonds4

About (3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022620) has the molecular formula C20H23F5N2O4 and a molecular weight of 450.40 g/mol. Its IUPAC name is (3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022620
Molecular FormulaC20H23F5N2O4
Molecular Weight450.40 g/mol
Exact Mass450.16
IUPAC Name(3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22F2N2O2.C2HF3O2/c19-18(20)6-15(7-18)21-16(23)17-11-22(9-14(17)10-24-12-17)8-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,14-15H,6-12H2,(H,21,23);(H,6,7)/t14-,17-;/m1./s1
InChIKeyVMPFGZNHKSFFEQ-SATBOSKTSA-N
XLogP2.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid (CID 127022620) is (3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VMPFGZNHKSFFEQ-SATBOSKTSA-N. The full InChI is InChI=1S/C18H22F2N2O2.C2HF3O2/c19-18(20)6-15(7-18)21-16(23)17-11-22(9-14(17)10-24-12-17)8-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-5,14-15H,6-12H2,(H,21,23);(H,6,7)/t14-,17-;/m1./s1.
What are the key properties of (3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-benzyl-N-(3,3-difluorocyclobutyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).