1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone

C20H19BrFN3O — CID 55855920

IUPAC1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H19BrFN3O/c21-15-10-13(7-8-16(15)22)11-19(26)25-9-3-4-14(12-25)20-23-17-5-1-2-6-18(17)24-20/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,24)
InChIKeyCWQRYAFWIPDSFL-UHFFFAOYSA-N
MW416.29 g/mol
LogP4.41
Rot. Bonds3

About 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone (PubChem CID 55855920) has the molecular formula C20H19BrFN3O and a molecular weight of 416.29 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone
PubChem CID55855920
Molecular FormulaC20H19BrFN3O
Molecular Weight416.29 g/mol
Exact Mass415.07
IUPAC Name1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H19BrFN3O/c21-15-10-13(7-8-16(15)22)11-19(26)25-9-3-4-14(12-25)20-23-17-5-1-2-6-18(17)24-20/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,24)
InChIKeyCWQRYAFWIPDSFL-UHFFFAOYSA-N
XLogP4.41
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one
CID 55790773
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 91946745
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 51725949
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 29128735
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 56807357
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 95896011
1-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidine-2,5-dione
CID 46971035

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone (CID 55855920) is 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone is O=C(Cc1ccc(F)c(Br)c1)N1CCCC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone?
The InChIKey is CWQRYAFWIPDSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O/c21-15-10-13(7-8-16(15)22)11-19(26)25-9-3-4-14(12-25)20-23-17-5-1-2-6-18(17)24-20/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,24).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone?
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone has a molecular weight of 416.29 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone is sourced from PubChem (CID 55855920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).