[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone

C21H18F2N3O+ — CID 59682327

IUPAC[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
SMILESC[n+]1ccn(C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)c1
InChIInChI=1S/C21H18F2N3O/c1-24-9-10-25(14-24)21(27)26-13-16(18-12-17(22)7-8-19(18)23)11-20(26)15-5-3-2-4-6-15/h2-12,14,20H,13H2,1H3/q+1/t20-/m0/s1
InChIKeyLLKORXMSPCTWQG-FQEVSTJZSA-N
MW366.39 g/mol
LogP3.70
Rot. Bonds2

About [(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone

[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone (PubChem CID 59682327) has the molecular formula C21H18F2N3O+ and a molecular weight of 366.39 g/mol. Its IUPAC name is [(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
PubChem CID59682327
Molecular FormulaC21H18F2N3O+
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
SMILESC[n+]1ccn(C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)c1
InChIInChI=1S/C21H18F2N3O/c1-24-9-10-25(14-24)21(27)26-13-16(18-12-17(22)7-8-19(18)23)11-20(26)15-5-3-2-4-6-15/h2-12,14,20H,13H2,1H3/q+1/t20-/m0/s1
InChIKeyLLKORXMSPCTWQG-FQEVSTJZSA-N
XLogP3.70
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
CID 68899175
(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 160837602
1-[4-(2,5-difluorophenyl)-6-phenyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 10403280
[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68897748
azane;2-cyclohexyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
CID 68898628
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate
CID 143008201
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one
CID 91593238
(2S)-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-(ethylamino)ethanone
CID 142842975
[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone
CID 68898905
2-(3-aminophenyl)-4-(2,5-difluorophenyl)-N,N-dimethyl-2,5-dihydropyrrole-1-carboxamide
CID 10088803
2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]acetic acid
CID 68897900

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone?
The IUPAC name of [(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone (CID 59682327) is [(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone.
What is the SMILES notation for [(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone?
The canonical SMILES for [(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone is C[n+]1ccn(C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)c1.
What is the InChIKey of [(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone?
The InChIKey is LLKORXMSPCTWQG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F2N3O/c1-24-9-10-25(14-24)21(27)26-13-16(18-12-17(22)7-8-19(18)23)11-20(26)15-5-3-2-4-6-15/h2-12,14,20H,13H2,1H3/q+1/t20-/m0/s1.
What are the key properties of [(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone?
[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone has a molecular weight of 366.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone is sourced from PubChem (CID 59682327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).