N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide

C23H22ClFN4O2 — CID 166628026

IUPACN-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide
SMILESCC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccccc3)c2Cl)nc1F
InChIInChI=1S/C23H22ClFN4O2/c1-15(30)27-13-12-26-14-17-10-11-20(28-22(17)25)29-23(31)19-9-5-8-18(21(19)24)16-6-3-2-4-7-16/h2-11,26H,12-14H2,1H3,(H,27,30)(H,28,29,31)
InChIKeyQPBGOCAWDOSYQM-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.02
Rot. Bonds8

About N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide

N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide (PubChem CID 166628026) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide
PubChem CID166628026
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC NameN-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide
SMILESCC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccccc3)c2Cl)nc1F
InChIInChI=1S/C23H22ClFN4O2/c1-15(30)27-13-12-26-14-17-10-11-20(28-22(17)25)29-23(31)19-9-5-8-18(21(19)24)16-6-3-2-4-7-16/h2-11,26H,12-14H2,1H3,(H,27,30)(H,28,29,31)
InChIKeyQPBGOCAWDOSYQM-UHFFFAOYSA-N
XLogP4.02
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide?
The IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide (CID 166628026) is N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide.
What is the SMILES notation for N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide?
The canonical SMILES for N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide is CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccccc3)c2Cl)nc1F.
What is the InChIKey of N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide?
The InChIKey is QPBGOCAWDOSYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-15(30)27-13-12-26-14-17-10-11-20(28-22(17)25)29-23(31)19-9-5-8-18(21(19)24)16-6-3-2-4-7-16/h2-11,26H,12-14H2,1H3,(H,27,30)(H,28,29,31).
What are the key properties of N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide?
N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide has a molecular weight of 440.91 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-acetamidoethylamino)methyl]-6-fluoro-2-pyridinyl]-2-chloro-3-phenylbenzamide is sourced from PubChem (CID 166628026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).