[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride

C18H23Cl2F3N4O — CID 120659671

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3C[C@H]4CNC[C@H]4C3)ccc21.Cl.Cl
InChIInChI=1S/C18H21F3N4O.2ClH/c1-10(2)25-15-4-3-11(5-14(15)23-17(25)18(19,20)21)16(26)24-8-12-6-22-7-13(12)9-24;;/h3-5,10,12-13,22H,6-9H2,1-2H3;2*1H/t12-,13+;;
InChIKeySECSXDDFZVRFOY-FQDOXHKTSA-N
MW439.31 g/mol
LogP3.77
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride (PubChem CID 120659671) has the molecular formula C18H23Cl2F3N4O and a molecular weight of 439.31 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride
PubChem CID120659671
Molecular FormulaC18H23Cl2F3N4O
Molecular Weight439.31 g/mol
Exact Mass438.12
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3C[C@H]4CNC[C@H]4C3)ccc21.Cl.Cl
InChIInChI=1S/C18H21F3N4O.2ClH/c1-10(2)25-15-4-3-11(5-14(15)23-17(25)18(19,20)21)16(26)24-8-12-6-22-7-13(12)9-24;;/h3-5,10,12-13,22H,6-9H2,1-2H3;2*1H/t12-,13+;;
InChIKeySECSXDDFZVRFOY-FQDOXHKTSA-N
XLogP3.77
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride with MolForge

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
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[4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
CID 119644305
1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride
CID 119533539
N-piperidin-3-yl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119424364
[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
CID 124726708
N-cyclohexyl-N-methyl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 58646263
(2S)-1-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366163
N-piperidin-4-yl-1-propan-2-yl-N-propyl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119823146
2-[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]-2,7-diazaspiro[4.4]nonan-8-one
CID 139006022
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride
CID 120656617
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660150
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride (CID 120659671) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride is CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3C[C@H]4CNC[C@H]4C3)ccc21.Cl.Cl.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride?
The InChIKey is SECSXDDFZVRFOY-FQDOXHKTSA-N. The full InChI is InChI=1S/C18H21F3N4O.2ClH/c1-10(2)25-15-4-3-11(5-14(15)23-17(25)18(19,20)21)16(26)24-8-12-6-22-7-13(12)9-24;;/h3-5,10,12-13,22H,6-9H2,1-2H3;2*1H/t12-,13+;;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride has a molecular weight of 439.31 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride is sourced from PubChem (CID 120659671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).