4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one

C20H23F2N3O2 — CID 25253917

IUPAC4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)n1c(=O)n(C(C)C)c2cccc(F)c21
InChIInChI=1S/C20H23F2N3O2/c1-12(2)24-16-9-5-8-15(22)19(16)25(20(24)27)18(17(26)11-23-3)13-6-4-7-14(21)10-13/h4-10,12,17-18,23,26H,11H2,1-3H3/t17-,18+/m1/s1
InChIKeyXWEOTQVRTMMRCV-MSOLQXFVSA-N
MW375.42 g/mol
LogP2.83
Rot. Bonds6

About 4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one

4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one (PubChem CID 25253917) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one
PubChem CID25253917
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one
SMILESCNC[C@@H](O)[C@H](c1cccc(F)c1)n1c(=O)n(C(C)C)c2cccc(F)c21
InChIInChI=1S/C20H23F2N3O2/c1-12(2)24-16-9-5-8-15(22)19(16)25(20(24)27)18(17(26)11-23-3)13-6-4-7-14(21)10-13/h4-10,12,17-18,23,26H,11H2,1-3H3/t17-,18+/m1/s1
InChIKeyXWEOTQVRTMMRCV-MSOLQXFVSA-N
XLogP2.83
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-4-fluoro-1-isopropyl-3-(3-(methylamino)-1-phenylpropyl)-1H-benzo[d]imidazol-2(3H)-one
CID 16067835
(R)-1-ethyl-4-fluoro-3-(1-(3-fluorophenyl)-3-(methylamino)propyl)-1H-benzo[d]imidazol-2(3H)-one
CID 16067945
(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 25233329
1-Ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-(3-fluorophenyl)-propyl]-1,3-dihydro-2H-benzimidazol-2-one
CID 25253703
1-[(1S,2R)-2-Hydroxy-3-(methylamino)-1-phenylpropyl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
CID 25253914
1-Ethyl-5-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-1,3-dihydro-2H-benzimidazol-2-one
CID 25253915
1-Ethyl-4-fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-1,3-dihydro-2H-benzimidazol-2-one
CID 25253916
2H-Benzimidazol-2-one,1-ethyl-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1,3-dihydro-
CID 44231252
1-[(1S,2R)-2-Hydroxy-3-(methylamino)-1-phenylpropyl]-3-propyl-1,3-dihydro-2H-benzimidazol-2-one
CID 44254588
1-Cyclobutyl-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-1,3-dihydro-2H-benzimidazol-2-one
CID 44254590
5-Fluoro-3-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-1-propyl-1,3-dihydro-2H-benzimidazol-2-one
CID 44254675
4-Fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenyl-1,3-dihydro-2H-benzimidazol-2-one
CID 44254678

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one (CID 25253917) is 4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one is CNC[C@@H](O)[C@H](c1cccc(F)c1)n1c(=O)n(C(C)C)c2cccc(F)c21.
What is the InChIKey of 4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one?
The InChIKey is XWEOTQVRTMMRCV-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-12(2)24-16-9-5-8-15(22)19(16)25(20(24)27)18(17(26)11-23-3)13-6-4-7-14(21)10-13/h4-10,12,17-18,23,26H,11H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one?
4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one has a molecular weight of 375.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 25253917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).