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

C20H22FN3O — CID 52933799

IUPAC(3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C20H22FN3O/c21-18-7-4-8-19(9-18)22-20(25)24-13-16-11-23(12-17(16)14-24)10-15-5-2-1-3-6-15/h1-9,16-17H,10-14H2,(H,22,25)/t16-,17+
InChIKeyFZMUUBJUBQJEBK-CALCHBBNSA-N
MW339.41 g/mol
LogP3.42
Rot. Bonds3

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

(3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 52933799) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is (3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID52933799
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name(3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C20H22FN3O/c21-18-7-4-8-19(9-18)22-20(25)24-13-16-11-23(12-17(16)14-24)10-15-5-2-1-3-6-15/h1-9,16-17H,10-14H2,(H,22,25)/t16-,17+
InChIKeyFZMUUBJUBQJEBK-CALCHBBNSA-N
XLogP3.42
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 5065354
N,3-diphenylpyrrolidine-1-carboxamide
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CID 6465310

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 52933799) is (3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is O=C(Nc1cccc(F)c1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is FZMUUBJUBQJEBK-CALCHBBNSA-N. The full InChI is InChI=1S/C20H22FN3O/c21-18-7-4-8-19(9-18)22-20(25)24-13-16-11-23(12-17(16)14-24)10-15-5-2-1-3-6-15/h1-9,16-17H,10-14H2,(H,22,25)/t16-,17+.
What are the key properties of (3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 339.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-benzyl-N-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 52933799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).