N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide

C25H21ClFN3O — CID 3216907

IUPACN-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2cc(CN(Cc3cccnc3)C(=O)c3ccc(F)cc3)c(Cl)nc2c1
InChIInChI=1S/C25H21ClFN3O/c1-16-10-17(2)22-12-20(24(26)29-23(22)11-16)15-30(14-18-4-3-9-28-13-18)25(31)19-5-7-21(27)8-6-19/h3-13H,14-15H2,1-2H3
InChIKeyBJBBWOZIFTXFML-UHFFFAOYSA-N
MW433.91 g/mol
LogP5.88
Rot. Bonds5

About N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide

N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 3216907) has the molecular formula C25H21ClFN3O and a molecular weight of 433.91 g/mol. Its IUPAC name is N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID3216907
Molecular FormulaC25H21ClFN3O
Molecular Weight433.91 g/mol
Exact Mass433.14
IUPAC NameN-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2cc(CN(Cc3cccnc3)C(=O)c3ccc(F)cc3)c(Cl)nc2c1
InChIInChI=1S/C25H21ClFN3O/c1-16-10-17(2)22-12-20(24(26)29-23(22)11-16)15-30(14-18-4-3-9-28-13-18)25(31)19-5-7-21(27)8-6-19/h3-13H,14-15H2,1-2H3
InChIKeyBJBBWOZIFTXFML-UHFFFAOYSA-N
XLogP5.88
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.91
LogP ≤ 55.88
H-Bond Donors ≤ 50
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-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide (CID 3216907) is N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=O)c3ccc(F)cc3)c(Cl)nc2c1.
What is the InChIKey of N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is BJBBWOZIFTXFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O/c1-16-10-17(2)22-12-20(24(26)29-23(22)11-16)15-30(14-18-4-3-9-28-13-18)25(31)19-5-7-21(27)8-6-19/h3-13H,14-15H2,1-2H3.
What are the key properties of N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide?
N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 433.91 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 3216907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).