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

C21H19ClF4N4O — CID 171707977

IUPAC[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1C[C@@H]2CNC[C@@H]2[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H18F4N4O.ClH/c22-14-3-1-2-11(6-14)18-15-9-26-8-13(15)10-29(18)19(30)12-4-5-16-17(7-12)28-20(27-16)21(23,24)25;/h1-7,13,15,18,26H,8-10H2,(H,27,28);1H/t13-,15-,18+;/m0./s1
InChIKeyHCWKUGZSNPIEEM-BXLUGPMJSA-N
MW454.86 g/mol
LogP4.18
Rot. Bonds2

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

[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride (PubChem CID 171707977) has the molecular formula C21H19ClF4N4O and a molecular weight of 454.86 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride
PubChem CID171707977
Molecular FormulaC21H19ClF4N4O
Molecular Weight454.86 g/mol
Exact Mass454.12
IUPAC Name[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1C[C@@H]2CNC[C@@H]2[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H18F4N4O.ClH/c22-14-3-1-2-11(6-14)18-15-9-26-8-13(15)10-29(18)19(30)12-4-5-16-17(7-12)28-20(27-16)21(23,24)25;/h1-7,13,15,18,26H,8-10H2,(H,27,28);1H/t13-,15-,18+;/m0./s1
InChIKeyHCWKUGZSNPIEEM-BXLUGPMJSA-N
XLogP4.18
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
CID 171325777
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 171710235
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 171709534
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxy-2-pyridinyl)methanone;hydrochloride
CID 171709725
3-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridazin-6-one;hydrochloride
CID 171711993
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 171712001
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-hydroxycyclohexyl)methanone;hydrochloride
CID 171711299
5-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrimidine-2,4-dione;hydrochloride
CID 171707607
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 171707660
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-fluorophenyl)methanone;hydrochloride
CID 171708691
5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride
CID 171706846
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone;dihydrochloride
CID 171325652

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride?
The IUPAC name of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride (CID 171707977) is [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride.
What is the SMILES notation for [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride?
The canonical SMILES for [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride is Cl.O=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1C[C@@H]2CNC[C@@H]2[C@H]1c1cccc(F)c1.
What is the InChIKey of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride?
The InChIKey is HCWKUGZSNPIEEM-BXLUGPMJSA-N. The full InChI is InChI=1S/C21H18F4N4O.ClH/c22-14-3-1-2-11(6-14)18-15-9-26-8-13(15)10-29(18)19(30)12-4-5-16-17(7-12)28-20(27-16)21(23,24)25;/h1-7,13,15,18,26H,8-10H2,(H,27,28);1H/t13-,15-,18+;/m0./s1.
What are the key properties of [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride?
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride has a molecular weight of 454.86 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone;hydrochloride is sourced from PubChem (CID 171707977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).