N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide

C20H12Cl2FN3O — CID 121264422

IUPACN-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)nc2)cc1F
InChIInChI=1S/C20H12Cl2FN3O/c21-16-6-3-12(4-7-16)19(15-5-8-18(22)25-11-15)26-20(27)13-1-2-14(10-24)17(23)9-13/h1-9,11,19H,(H,26,27)
InChIKeyNLBZNTDXJQXXJI-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.92
Rot. Bonds4

About N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide

N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide (PubChem CID 121264422) has the molecular formula C20H12Cl2FN3O and a molecular weight of 400.24 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
PubChem CID121264422
Molecular FormulaC20H12Cl2FN3O
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC NameN-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)nc2)cc1F
InChIInChI=1S/C20H12Cl2FN3O/c21-16-6-3-12(4-7-16)19(15-5-8-18(22)25-11-15)26-20(27)13-1-2-14(10-24)17(23)9-13/h1-9,11,19H,(H,26,27)
InChIKeyNLBZNTDXJQXXJI-UHFFFAOYSA-N
XLogP4.92
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide?
The IUPAC name of N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide (CID 121264422) is N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide?
The canonical SMILES for N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide is N#Cc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)nc2)cc1F.
What is the InChIKey of N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide?
The InChIKey is NLBZNTDXJQXXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FN3O/c21-16-6-3-12(4-7-16)19(15-5-8-18(22)25-11-15)26-20(27)13-1-2-14(10-24)17(23)9-13/h1-9,11,19H,(H,26,27).
What are the key properties of N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide?
N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide has a molecular weight of 400.24 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide is sourced from PubChem (CID 121264422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).