N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide

C21H21ClFN5O4 — CID 21428824

IUPACN-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide
SMILESO=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21ClFN5O4/c22-13-1-4-18-17(11-13)25-21(30)27(18)15-5-8-26(9-6-15)10-7-24-20(29)16-3-2-14(23)12-19(16)28(31)32/h1-4,11-12,15H,5-10H2,(H,24,29)(H,25,30)
InChIKeyHXDZKHGDFLTCTF-UHFFFAOYSA-N
MW461.88 g/mol
LogP3.10
Rot. Bonds6

About N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide

N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide (PubChem CID 21428824) has the molecular formula C21H21ClFN5O4 and a molecular weight of 461.88 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide
PubChem CID21428824
Molecular FormulaC21H21ClFN5O4
Molecular Weight461.88 g/mol
Exact Mass461.13
IUPAC NameN-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide
SMILESO=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21ClFN5O4/c22-13-1-4-18-17(11-13)25-21(30)27(18)15-5-8-26(9-6-15)10-7-24-20(29)16-3-2-14(23)12-19(16)28(31)32/h1-4,11-12,15H,5-10H2,(H,24,29)(H,25,30)
InChIKeyHXDZKHGDFLTCTF-UHFFFAOYSA-N
XLogP3.10
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide?
The IUPAC name of N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide (CID 21428824) is N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide?
The canonical SMILES for N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide is O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide?
The InChIKey is HXDZKHGDFLTCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O4/c22-13-1-4-18-17(11-13)25-21(30)27(18)15-5-8-26(9-6-15)10-7-24-20(29)16-3-2-14(23)12-19(16)28(31)32/h1-4,11-12,15H,5-10H2,(H,24,29)(H,25,30).
What are the key properties of N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide?
N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide has a molecular weight of 461.88 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluoro-2-nitrobenzamide is sourced from PubChem (CID 21428824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).