N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide

C18H17ClFN5O4 — CID 23633892

IUPACN-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
SMILESCC(NC(=O)Cn1cnc2cccc([N+](=O)[O-])c21)c1cnc(OCCF)c(Cl)c1
InChIInChI=1S/C18H17ClFN5O4/c1-11(12-7-13(19)18(21-8-12)29-6-5-20)23-16(26)9-24-10-22-14-3-2-4-15(17(14)24)25(27)28/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,23,26)
InChIKeySBXSLRYOZLJVDC-UHFFFAOYSA-N
MW421.82 g/mol
LogP3.22
Rot. Bonds8

About N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide

N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide (PubChem CID 23633892) has the molecular formula C18H17ClFN5O4 and a molecular weight of 421.82 g/mol. Its IUPAC name is N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
PubChem CID23633892
Molecular FormulaC18H17ClFN5O4
Molecular Weight421.82 g/mol
Exact Mass421.10
IUPAC NameN-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
SMILESCC(NC(=O)Cn1cnc2cccc([N+](=O)[O-])c21)c1cnc(OCCF)c(Cl)c1
InChIInChI=1S/C18H17ClFN5O4/c1-11(12-7-13(19)18(21-8-12)29-6-5-20)23-16(26)9-24-10-22-14-3-2-4-15(17(14)24)25(27)28/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,23,26)
InChIKeySBXSLRYOZLJVDC-UHFFFAOYSA-N
XLogP3.22
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The IUPAC name of N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide (CID 23633892) is N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide is CC(NC(=O)Cn1cnc2cccc([N+](=O)[O-])c21)c1cnc(OCCF)c(Cl)c1.
What is the InChIKey of N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
The InChIKey is SBXSLRYOZLJVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O4/c1-11(12-7-13(19)18(21-8-12)29-6-5-20)23-16(26)9-24-10-22-14-3-2-4-15(17(14)24)25(27)28/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,23,26).
What are the key properties of N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide?
N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide has a molecular weight of 421.82 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-6-(2-fluoroethoxy)-3-pyridinyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 23633892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).