N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide

C26H22ClFN2O2 — CID 3229754

IUPACN-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide
SMILESCOc1ccc2nc(Cl)c(CN(Cc3cccc(C)c3)C(=O)c3ccccc3F)cc2c1
InChIInChI=1S/C26H22ClFN2O2/c1-17-6-5-7-18(12-17)15-30(26(31)22-8-3-4-9-23(22)28)16-20-13-19-14-21(32-2)10-11-24(19)29-25(20)27/h3-14H,15-16H2,1-2H3
InChIKeyDSHKBVVGQZMKLY-UHFFFAOYSA-N
MW448.93 g/mol
LogP6.19
Rot. Bonds6

About N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide

N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide (PubChem CID 3229754) has the molecular formula C26H22ClFN2O2 and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide
PubChem CID3229754
Molecular FormulaC26H22ClFN2O2
Molecular Weight448.93 g/mol
Exact Mass448.14
IUPAC NameN-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide
SMILESCOc1ccc2nc(Cl)c(CN(Cc3cccc(C)c3)C(=O)c3ccccc3F)cc2c1
InChIInChI=1S/C26H22ClFN2O2/c1-17-6-5-7-18(12-17)15-30(26(31)22-8-3-4-9-23(22)28)16-20-13-19-14-21(32-2)10-11-24(19)29-25(20)27/h3-14H,15-16H2,1-2H3
InChIKeyDSHKBVVGQZMKLY-UHFFFAOYSA-N
XLogP6.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 56.19
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

2-chloro-N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 3229764
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbenzamide
CID 3229697
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 1459958
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1459808
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-methoxyacetamide
CID 3216958
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide
CID 43813618
N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide
CID 1459799
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 1459845
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-4-ethoxy-N-(2-methoxyethyl)benzamide
CID 3216967
2-chloro-N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1459108
N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]propanamide
CID 46988817
2-chloro-3-(fluoromethyl)-6-methoxyquinoline
CID 163369933

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide?
The IUPAC name of N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide (CID 3229754) is N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide.
What is the SMILES notation for N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide?
The canonical SMILES for N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide is COc1ccc2nc(Cl)c(CN(Cc3cccc(C)c3)C(=O)c3ccccc3F)cc2c1.
What is the InChIKey of N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide?
The InChIKey is DSHKBVVGQZMKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O2/c1-17-6-5-7-18(12-17)15-30(26(31)22-8-3-4-9-23(22)28)16-20-13-19-14-21(32-2)10-11-24(19)29-25(20)27/h3-14H,15-16H2,1-2H3.
What are the key properties of N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide?
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide has a molecular weight of 448.93 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide is sourced from PubChem (CID 3229754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).