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

C23H21F2N3O2 — CID 69158370

IUPAC4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one
SMILESCNC[C@H](O)[C@H](c1cccc(F)c1)n1c(=O)n(-c2ccccc2)c2cccc(F)c21
InChIInChI=1S/C23H21F2N3O2/c1-26-14-20(29)21(15-7-5-8-16(24)13-15)28-22-18(25)11-6-12-19(22)27(23(28)30)17-9-3-2-4-10-17/h2-13,20-21,26,29H,14H2,1H3/t20-,21-/m0/s1
InChIKeyHNVLFSMNTLSQDR-SFTDATJTSA-N
MW409.44 g/mol
LogP3.24
Rot. Bonds6

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

4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one (PubChem CID 69158370) has the molecular formula C23H21F2N3O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one.

Molecular Properties

Compound Name4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one
PubChem CID69158370
Molecular FormulaC23H21F2N3O2
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one
SMILESCNC[C@H](O)[C@H](c1cccc(F)c1)n1c(=O)n(-c2ccccc2)c2cccc(F)c21
InChIInChI=1S/C23H21F2N3O2/c1-26-14-20(29)21(15-7-5-8-16(24)13-15)28-22-18(25)11-6-12-19(22)27(23(28)30)17-9-3-2-4-10-17/h2-13,20-21,26,29H,14H2,1H3/t20-,21-/m0/s1
InChIKeyHNVLFSMNTLSQDR-SFTDATJTSA-N
XLogP3.24
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one
CID 68904134
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol;hydrochloride
CID 68907902
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-ylindol-1-yl)propan-2-ol
CID 25253859
1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906978
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(4-methylindol-1-yl)propan-2-ol
CID 45483063
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride
CID 68904633
1-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;1-[(1S,2R)-1-(3,5-difluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;7-fluoro-1-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-3,3-dimethylindol-2-one
CID 157407018
1-(6-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 68903649
(1S,2S)-1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 45486630
1-(5-fluoroindol-1-yl)-3-(methylamino)-1-phenylpropan-2-ol
CID 11659404
7-fluoro-1-[(1S,2S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3,3-dimethylindol-2-one
CID 68904155

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one?
The IUPAC name of 4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one (CID 69158370) is 4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one.
What is the SMILES notation for 4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one?
The canonical SMILES for 4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one is CNC[C@H](O)[C@H](c1cccc(F)c1)n1c(=O)n(-c2ccccc2)c2cccc(F)c21.
What is the InChIKey of 4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one?
The InChIKey is HNVLFSMNTLSQDR-SFTDATJTSA-N. The full InChI is InChI=1S/C23H21F2N3O2/c1-26-14-20(29)21(15-7-5-8-16(24)13-15)28-22-18(25)11-6-12-19(22)27(23(28)30)17-9-3-2-4-10-17/h2-13,20-21,26,29H,14H2,1H3/t20-,21-/m0/s1.
What are the key properties of 4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one?
4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one has a molecular weight of 409.44 g/mol, XLogP of 3.24, 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,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one is sourced from PubChem (CID 69158370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).