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

C22H27F3N4O — CID 110136572

IUPAC(2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESCn1cc(CN2[C@H]3CCCCC(=O)N[C@@]3(C)C[C@H]2c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C22H27F3N4O/c1-21-11-18(16-6-5-7-17(10-16)22(23,24)25)29(14-15-12-26-28(2)13-15)19(21)8-3-4-9-20(30)27-21/h5-7,10,12-13,18-19H,3-4,8-9,11,14H2,1-2H3,(H,27,30)/t18-,19-,21-/m0/s1
InChIKeyFAFAIYJJSVTIDR-ZJOUEHCJSA-N
MW420.48 g/mol
LogP4.20
Rot. Bonds3

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

(2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (PubChem CID 110136572) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is (2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
PubChem CID110136572
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name(2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESCn1cc(CN2[C@H]3CCCCC(=O)N[C@@]3(C)C[C@H]2c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C22H27F3N4O/c1-21-11-18(16-6-5-7-17(10-16)22(23,24)25)29(14-15-12-26-28(2)13-15)19(21)8-3-4-9-20(30)27-21/h5-7,10,12-13,18-19H,3-4,8-9,11,14H2,1-2H3,(H,27,30)/t18-,19-,21-/m0/s1
InChIKeyFAFAIYJJSVTIDR-ZJOUEHCJSA-N
XLogP4.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one with MolForge

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Related Compounds

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
(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129471270
(2S,3aS,9aS)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-3a-methyl-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 129455975
(2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137451
1-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 99819653
(2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137478
8-[3-(trifluoromethyl)phenyl]azocan-2-one
CID 165498887
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45236227
(2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 155984801
(2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110130831
2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine
CID 110254681
(3R,5S)-1-[(1-methylpyrazol-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134806376

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (CID 110136572) is (2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is Cn1cc(CN2[C@H]3CCCCC(=O)N[C@@]3(C)C[C@H]2c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of (2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The InChIKey is FAFAIYJJSVTIDR-ZJOUEHCJSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-21-11-18(16-6-5-7-17(10-16)22(23,24)25)29(14-15-12-26-28(2)13-15)19(21)8-3-4-9-20(30)27-21/h5-7,10,12-13,18-19H,3-4,8-9,11,14H2,1-2H3,(H,27,30)/t18-,19-,21-/m0/s1.
What are the key properties of (2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
(2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one has a molecular weight of 420.48 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110136572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).