N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide

C21H22BrFN4O2 — CID 21428895

IUPACN-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide
SMILESO=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22BrFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
InChIKeyAVJLSXGOQNVYRT-UHFFFAOYSA-N
MW461.34 g/mol
LogP3.30
Rot. Bonds5

About N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide

N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide (PubChem CID 21428895) has the molecular formula C21H22BrFN4O2 and a molecular weight of 461.34 g/mol. Its IUPAC name is N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide
PubChem CID21428895
Molecular FormulaC21H22BrFN4O2
Molecular Weight461.34 g/mol
Exact Mass460.09
IUPAC NameN-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide
SMILESO=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22BrFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
InChIKeyAVJLSXGOQNVYRT-UHFFFAOYSA-N
XLogP3.30
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide (CID 21428895) is N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide is O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide?
The InChIKey is AVJLSXGOQNVYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29).
What are the key properties of N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide?
N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide has a molecular weight of 461.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 21428895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).