2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C21H20Cl2FN3O — CID 83279576

IUPAC2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)n1c(Cc2ccc(F)cc2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C21H20Cl2FN3O/c1-13(21(28)26-8-2-3-9-26)27-19-12-17(23)16(22)11-18(19)25-20(27)10-14-4-6-15(24)7-5-14/h4-7,11-13H,2-3,8-10H2,1H3
InChIKeyMKWJIBOBVKIODS-UHFFFAOYSA-N
MW420.32 g/mol
LogP5.26
Rot. Bonds4

About 2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 83279576) has the molecular formula C21H20Cl2FN3O and a molecular weight of 420.32 g/mol. Its IUPAC name is 2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID83279576
Molecular FormulaC21H20Cl2FN3O
Molecular Weight420.32 g/mol
Exact Mass419.10
IUPAC Name2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)n1c(Cc2ccc(F)cc2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C21H20Cl2FN3O/c1-13(21(28)26-8-2-3-9-26)27-19-12-17(23)16(22)11-18(19)25-20(27)10-14-4-6-15(24)7-5-14/h4-7,11-13H,2-3,8-10H2,1H3
InChIKeyMKWJIBOBVKIODS-UHFFFAOYSA-N
XLogP5.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]propan-1-one
CID 83279397
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CID 42810175
(2R)-2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)propanamide
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1-(4-acetylpiperazin-1-yl)-2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-one
CID 42810646
(2S)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93301110
(2R)-2-[2-[(3-chlorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 93301111
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CID 82145985
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CID 98229906
(2R)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-methylpropyl)butanamide
CID 93301621
2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42810644
2-(4-fluorophenyl)-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide
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1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 83279576) is 2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)n1c(Cc2ccc(F)cc2)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is MKWJIBOBVKIODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O/c1-13(21(28)26-8-2-3-9-26)27-19-12-17(23)16(22)11-18(19)25-20(27)10-14-4-6-15(24)7-5-14/h4-7,11-13H,2-3,8-10H2,1H3.
What are the key properties of 2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 420.32 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dichloro-2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 83279576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).