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

C22H25F3N4O2 — CID 110136582

IUPAC(3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESCn1cc(C(=O)N2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C22H25F3N4O2/c1-27-14-16(12-26-27)21(31)28-10-9-19-18(28)7-2-3-8-20(30)29(19)13-15-5-4-6-17(11-15)22(23,24)25/h4-6,11-12,14,18-19H,2-3,7-10,13H2,1H3/t18-,19+/m1/s1
InChIKeyZEQDPFOBXJKBEQ-MOPGFXCFSA-N
MW434.46 g/mol
LogP3.62
Rot. Bonds3

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

(3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (PubChem CID 110136582) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is (3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
PubChem CID110136582
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name(3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESCn1cc(C(=O)N2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C22H25F3N4O2/c1-27-14-16(12-26-27)21(31)28-10-9-19-18(28)7-2-3-8-20(30)29(19)13-15-5-4-6-17(11-15)22(23,24)25/h4-6,11-12,14,18-19H,2-3,7-10,13H2,1H3/t18-,19+/m1/s1
InChIKeyZEQDPFOBXJKBEQ-MOPGFXCFSA-N
XLogP3.62
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124796
(3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137297
(3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137768
[(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828577
(4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26349599
4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134071428
methyl 4-[[(4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzoate
CID 133123584
(3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136600
[(3aS,6aR)-1-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155860039
(1-methylpyrazol-4-yl)-(1-pyridin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methanone
CID 118752968
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45236227
(3aS,6aR)-1-(3-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458743

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (CID 110136582) is (3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is Cn1cc(C(=O)N2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of (3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The InChIKey is ZEQDPFOBXJKBEQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-27-14-16(12-26-27)21(31)28-10-9-19-18(28)7-2-3-8-20(30)29(19)13-15-5-4-6-17(11-15)22(23,24)25/h4-6,11-12,14,18-19H,2-3,7-10,13H2,1H3/t18-,19+/m1/s1.
What are the key properties of (3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
(3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one has a molecular weight of 434.46 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110136582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).