(3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C23H28FN3O — CID 72939145

IUPAC(3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCCCc1ccccc1F)[C@@]12CNC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C23H28FN3O/c24-21-11-5-4-9-19(21)10-6-12-26-22(28)23-16-25-13-20(23)15-27(17-23)14-18-7-2-1-3-8-18/h1-5,7-9,11,20,25H,6,10,12-17H2,(H,26,28)/t20-,23-/m1/s1
InChIKeyFWJYUMIOSPRPGO-NFBKMPQASA-N
MW381.50 g/mol
LogP2.60
Rot. Bonds7

About (3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 72939145) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is (3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID72939145
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name(3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCCCc1ccccc1F)[C@@]12CNC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C23H28FN3O/c24-21-11-5-4-9-19(21)10-6-12-26-22(28)23-16-25-13-20(23)15-27(17-23)14-18-7-2-1-3-8-18/h1-5,7-9,11,20,25H,6,10,12-17H2,(H,26,28)/t20-,23-/m1/s1
InChIKeyFWJYUMIOSPRPGO-NFBKMPQASA-N
XLogP2.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 72939145) is (3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is O=C(NCCCc1ccccc1F)[C@@]12CNC[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is FWJYUMIOSPRPGO-NFBKMPQASA-N. The full InChI is InChI=1S/C23H28FN3O/c24-21-11-5-4-9-19(21)10-6-12-26-22(28)23-16-25-13-20(23)15-27(17-23)14-18-7-2-1-3-8-18/h1-5,7-9,11,20,25H,6,10,12-17H2,(H,26,28)/t20-,23-/m1/s1.
What are the key properties of (3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-benzyl-N-[3-(2-fluorophenyl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 72939145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).