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

C25H21ClFN3O — CID 1459888

IUPACN-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2cc(CN(Cc3cccnc3)C(=O)c3ccccc3F)c(Cl)nc2c1
InChIInChI=1S/C25H21ClFN3O/c1-16-10-17(2)21-12-19(24(26)29-23(21)11-16)15-30(14-18-6-5-9-28-13-18)25(31)20-7-3-4-8-22(20)27/h3-13H,14-15H2,1-2H3
InChIKeyCJVKEWZZRODLNU-UHFFFAOYSA-N
MW433.91 g/mol
LogP5.88
Rot. Bonds5

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

N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 1459888) 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]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID1459888
Molecular FormulaC25H21ClFN3O
Molecular Weight433.91 g/mol
Exact Mass433.14
IUPAC NameN-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2cc(CN(Cc3cccnc3)C(=O)c3ccccc3F)c(Cl)nc2c1
InChIInChI=1S/C25H21ClFN3O/c1-16-10-17(2)21-12-19(24(26)29-23(21)11-16)15-30(14-18-6-5-9-28-13-18)25(31)20-7-3-4-8-22(20)27/h3-13H,14-15H2,1-2H3
InChIKeyCJVKEWZZRODLNU-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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Related Compounds

AV-608
CID 9917079
4-Chloro-N-((R)-1-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)ethyl)benzamide
CID 121318866
((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone
CID 9869033
4-methyl-3-(2-(quinolin-3-yl)ethynyl)-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 16109040
Propyl 4-(4-chloro-2-phenylquinoline-7-carbonyl)piperazine-1-carboxylate
CID 126753798
(4-Chlorophenyl)-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]methanone
CID 1251584
N,N-diethyl-4-(1-piperazinyl(8-quinolinyl)methyl)benzamide
CID 9801260
4-Phenyl-quinoline-3-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 11248796
N-(1-benzylpiperidin-4-yl)-6-chloro-2-(pyridin-3-yl)quinoline-4-carboxamide
CID 17373844
N-(1-benzylpiperidin-4-yl)-6-chloro-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 17375211
4-butyl-N-isoquinolin-5-ylbenzamide
CID 44450355
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57394445

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide (CID 1459888) is N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=O)c3ccccc3F)c(Cl)nc2c1.
What is the InChIKey of N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is CJVKEWZZRODLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O/c1-16-10-17(2)21-12-19(24(26)29-23(21)11-16)15-30(14-18-6-5-9-28-13-18)25(31)20-7-3-4-8-22(20)27/h3-13H,14-15H2,1-2H3.
What are the key properties of N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?
N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-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]-2-fluoro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 1459888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).