1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one

C23H24F3N3O2 — CID 89482740

IUPAC1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESNC(CC(=O)N1CC[C@H]2CN(C(=O)c3ccccc3)C[C@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H24F3N3O2/c24-18-11-20(26)19(25)9-16(18)8-17(27)10-22(30)29-7-6-15-12-28(13-21(15)29)23(31)14-4-2-1-3-5-14/h1-5,9,11,15,17,21H,6-8,10,12-13,27H2/t15-,17?,21+/m0/s1
InChIKeyYRXLQIQFSZOSFQ-JIJYOHDDSA-N
MW431.46 g/mol
LogP2.74
Rot. Bonds5

About 1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one

1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 89482740) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID89482740
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESNC(CC(=O)N1CC[C@H]2CN(C(=O)c3ccccc3)C[C@H]21)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H24F3N3O2/c24-18-11-20(26)19(25)9-16(18)8-17(27)10-22(30)29-7-6-15-12-28(13-21(15)29)23(31)14-4-2-1-3-5-14/h1-5,9,11,15,17,21H,6-8,10,12-13,27H2/t15-,17?,21+/m0/s1
InChIKeyYRXLQIQFSZOSFQ-JIJYOHDDSA-N
XLogP2.74
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one (CID 89482740) is 1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one is NC(CC(=O)N1CC[C@H]2CN(C(=O)c3ccccc3)C[C@H]21)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is YRXLQIQFSZOSFQ-JIJYOHDDSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c24-18-11-20(26)19(25)9-16(18)8-17(27)10-22(30)29-7-6-15-12-28(13-21(15)29)23(31)14-4-2-1-3-5-14/h1-5,9,11,15,17,21H,6-8,10,12-13,27H2/t15-,17?,21+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?
1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 431.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 89482740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).