(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

C27H29F3N4O2 — CID 129455975

IUPAC(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
SMILESC[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)CCc3nc4ccccc4[nH]3)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C27H29F3N4O2/c1-26-16-21(17-7-6-8-18(15-17)27(28,29)30)34(22(26)11-4-5-12-24(35)33-26)25(36)14-13-23-31-19-9-2-3-10-20(19)32-23/h2-3,6-10,15,21-22H,4-5,11-14,16H2,1H3,(H,31,32)(H,33,35)/t21-,22-,26-/m0/s1
InChIKeyKDVXUZHKJHSCMR-MCEYFSPLSA-N
MW498.55 g/mol
LogP5.31
Rot. Bonds4

About (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

(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 (PubChem CID 129455975) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129455975
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name(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
SMILESC[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)CCc3nc4ccccc4[nH]3)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C27H29F3N4O2/c1-26-16-21(17-7-6-8-18(15-17)27(28,29)30)34(22(26)11-4-5-12-24(35)33-26)25(36)14-13-23-31-19-9-2-3-10-20(19)32-23/h2-3,6-10,15,21-22H,4-5,11-14,16H2,1H3,(H,31,32)(H,33,35)/t21-,22-,26-/m0/s1
InChIKeyKDVXUZHKJHSCMR-MCEYFSPLSA-N
XLogP5.31
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 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
(2R,3aS,8aS)-2-benzyl-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 155984546
(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
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CID 25356275
(2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110130826
2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 129456273
3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
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3-(1H-benzimidazol-2-yl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
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3-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137208112
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)CCc3nc4ccccc4[nH]3)[C@H]1CCCCC(=O)N2.
What is the InChIKey of (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?
The InChIKey is KDVXUZHKJHSCMR-MCEYFSPLSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-26-16-21(17-7-6-8-18(15-17)27(28,29)30)34(22(26)11-4-5-12-24(35)33-26)25(36)14-13-23-31-19-9-2-3-10-20(19)32-23/h2-3,6-10,15,21-22H,4-5,11-14,16H2,1H3,(H,31,32)(H,33,35)/t21-,22-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.55 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129455975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).