4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide

C21H26F3N3O3 — CID 175659613

IUPAC4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide
SMILESC[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)CCC(N)=O)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C21H26F3N3O3/c1-20-12-15(13-5-4-6-14(11-13)21(22,23)24)27(19(30)10-9-17(25)28)16(20)7-2-3-8-18(29)26-20/h4-6,11,15-16H,2-3,7-10,12H2,1H3,(H2,25,28)(H,26,29)/t15-,16-,20-/m0/s1
InChIKeyIPNKOQRYLZAFLQ-FTRWYGJKSA-N
MW425.45 g/mol
LogP3.06
Rot. Bonds4

About 4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide

4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide (PubChem CID 175659613) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide
PubChem CID175659613
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide
SMILESC[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)CCC(N)=O)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C21H26F3N3O3/c1-20-12-15(13-5-4-6-14(11-13)21(22,23)24)27(19(30)10-9-17(25)28)16(20)7-2-3-8-18(29)26-20/h4-6,11,15-16H,2-3,7-10,12H2,1H3,(H2,25,28)(H,26,29)/t15-,16-,20-/m0/s1
InChIKeyIPNKOQRYLZAFLQ-FTRWYGJKSA-N
XLogP3.06
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide?
The IUPAC name of 4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide (CID 175659613) is 4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide?
The canonical SMILES for 4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide is C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)CCC(N)=O)[C@H]1CCCCC(=O)N2.
What is the InChIKey of 4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide?
The InChIKey is IPNKOQRYLZAFLQ-FTRWYGJKSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-20-12-15(13-5-4-6-14(11-13)21(22,23)24)27(19(30)10-9-17(25)28)16(20)7-2-3-8-18(29)26-20/h4-6,11,15-16H,2-3,7-10,12H2,1H3,(H2,25,28)(H,26,29)/t15-,16-,20-/m0/s1.
What are the key properties of 4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide?
4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide has a molecular weight of 425.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 175659613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).