N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide

C36H36FN3O2 — CID 45488947

IUPACN-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(F)cc2)C(=O)C(c2ccccc2)c2ccccc2)c2ncccc2c1
InChIInChI=1S/C36H36FN3O2/c1-26(39-33-24-32(42-2)23-30-16-9-21-38-35(30)33)11-10-22-40(25-27-17-19-31(37)20-18-27)36(41)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-9,12-21,23-24,26,34,39H,10-11,22,25H2,1-2H3
InChIKeyVXKLFWUSAHIFEE-UHFFFAOYSA-N
MW561.70 g/mol
LogP7.82
Rot. Bonds12

About N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide

N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide (PubChem CID 45488947) has the molecular formula C36H36FN3O2 and a molecular weight of 561.70 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide
PubChem CID45488947
Molecular FormulaC36H36FN3O2
Molecular Weight561.70 g/mol
Exact Mass561.28
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(F)cc2)C(=O)C(c2ccccc2)c2ccccc2)c2ncccc2c1
InChIInChI=1S/C36H36FN3O2/c1-26(39-33-24-32(42-2)23-30-16-9-21-38-35(30)33)11-10-22-40(25-27-17-19-31(37)20-18-27)36(41)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-9,12-21,23-24,26,34,39H,10-11,22,25H2,1-2H3
InChIKeyVXKLFWUSAHIFEE-UHFFFAOYSA-N
XLogP7.82
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide (CID 45488947) is N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide is COc1cc(NC(C)CCCN(Cc2ccc(F)cc2)C(=O)C(c2ccccc2)c2ccccc2)c2ncccc2c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide?
The InChIKey is VXKLFWUSAHIFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O2/c1-26(39-33-24-32(42-2)23-30-16-9-21-38-35(30)33)11-10-22-40(25-27-17-19-31(37)20-18-27)36(41)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-9,12-21,23-24,26,34,39H,10-11,22,25H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide?
N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide has a molecular weight of 561.70 g/mol, XLogP of 7.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide is sourced from PubChem (CID 45488947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).