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

C29H29F2N3O2 — CID 42724729

IUPAC2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(F)cc2)C(=O)c2ccccc2F)c2ncccc2c1
InChIInChI=1S/C29H29F2N3O2/c1-20(33-27-18-24(36-2)17-22-8-5-15-32-28(22)27)7-6-16-34(19-21-11-13-23(30)14-12-21)29(35)25-9-3-4-10-26(25)31/h3-5,8-15,17-18,20,33H,6-7,16,19H2,1-2H3
InChIKeyMIKZUXOTVWZUKM-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.44
Rot. Bonds10

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

2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide (PubChem CID 42724729) has the molecular formula C29H29F2N3O2 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
PubChem CID42724729
Molecular FormulaC29H29F2N3O2
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(F)cc2)C(=O)c2ccccc2F)c2ncccc2c1
InChIInChI=1S/C29H29F2N3O2/c1-20(33-27-18-24(36-2)17-22-8-5-15-32-28(22)27)7-6-16-34(19-21-11-13-23(30)14-12-21)29(35)25-9-3-4-10-26(25)31/h3-5,8-15,17-18,20,33H,6-7,16,19H2,1-2H3
InChIKeyMIKZUXOTVWZUKM-UHFFFAOYSA-N
XLogP6.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The IUPAC name of 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide (CID 42724729) is 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide is COc1cc(NC(C)CCCN(Cc2ccc(F)cc2)C(=O)c2ccccc2F)c2ncccc2c1.
What is the InChIKey of 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The InChIKey is MIKZUXOTVWZUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O2/c1-20(33-27-18-24(36-2)17-22-8-5-15-32-28(22)27)7-6-16-34(19-21-11-13-23(30)14-12-21)29(35)25-9-3-4-10-26(25)31/h3-5,8-15,17-18,20,33H,6-7,16,19H2,1-2H3.
What are the key properties of 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide has a molecular weight of 489.57 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide is sourced from PubChem (CID 42724729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).