(2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone

C21H22FN3O2 — CID 146133992

IUPAC(2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3CCC(O)(Cc4ccc(F)cc4)C3)cc2n1C
InChIInChI=1S/C21H22FN3O2/c1-14-23-18-8-5-16(11-19(18)24(14)2)20(26)25-10-9-21(27,13-25)12-15-3-6-17(22)7-4-15/h3-8,11,27H,9-10,12-13H2,1-2H3
InChIKeyUENQDJUUGAZVGO-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.84
Rot. Bonds3

About (2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone

(2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 146133992) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID146133992
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3CCC(O)(Cc4ccc(F)cc4)C3)cc2n1C
InChIInChI=1S/C21H22FN3O2/c1-14-23-18-8-5-16(11-19(18)24(14)2)20(26)25-10-9-21(27,13-25)12-15-3-6-17(22)7-4-15/h3-8,11,27H,9-10,12-13H2,1-2H3
InChIKeyUENQDJUUGAZVGO-UHFFFAOYSA-N
XLogP2.84
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 126818993
(2,3-dimethylquinoxalin-6-yl)-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone
CID 139007249
2-fluoro-1-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 167941877
[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 118740283
(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 125003041
2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 124985934
[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 127245267
[4-(1,2-dimethylbenzimidazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 110802064
1-[1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]cyclopropyl]ethanone
CID 131961692
(2,3-dimethylbenzimidazol-5-yl)-(3-propan-2-yloxypiperidin-1-yl)methanone
CID 138003180
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25291959
2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049793

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone (CID 146133992) is (2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone is Cc1nc2ccc(C(=O)N3CCC(O)(Cc4ccc(F)cc4)C3)cc2n1C.
What is the InChIKey of (2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is UENQDJUUGAZVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-14-23-18-8-5-16(11-19(18)24(14)2)20(26)25-10-9-21(27,13-25)12-15-3-6-17(22)7-4-15/h3-8,11,27H,9-10,12-13H2,1-2H3.
What are the key properties of (2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
(2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 367.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylbenzimidazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 146133992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).