N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide

C31H24F4N4O — CID 68946867

IUPACN-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
SMILESCN(Cc1cc(-c2ccc3ncnc(NCc4ccccc4)c3c2)ccc1F)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C31H24F4N4O/c1-39(30(40)24-9-5-6-10-26(24)31(33,34)35)18-23-15-21(11-13-27(23)32)22-12-14-28-25(16-22)29(38-19-37-28)36-17-20-7-3-2-4-8-20/h2-16,19H,17-18H2,1H3,(H,36,37,38)
InChIKeyBNGPUGOYRSVZJI-UHFFFAOYSA-N
MW544.55 g/mol
LogP7.34
Rot. Bonds7

About N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide

N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide (PubChem CID 68946867) has the molecular formula C31H24F4N4O and a molecular weight of 544.55 g/mol. Its IUPAC name is N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
PubChem CID68946867
Molecular FormulaC31H24F4N4O
Molecular Weight544.55 g/mol
Exact Mass544.19
IUPAC NameN-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
SMILESCN(Cc1cc(-c2ccc3ncnc(NCc4ccccc4)c3c2)ccc1F)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C31H24F4N4O/c1-39(30(40)24-9-5-6-10-26(24)31(33,34)35)18-23-15-21(11-13-27(23)32)22-12-14-28-25(16-22)29(38-19-37-28)36-17-20-7-3-2-4-8-20/h2-16,19H,17-18H2,1H3,(H,36,37,38)
InChIKeyBNGPUGOYRSVZJI-UHFFFAOYSA-N
XLogP7.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide (CID 68946867) is N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide is CN(Cc1cc(-c2ccc3ncnc(NCc4ccccc4)c3c2)ccc1F)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide?
The InChIKey is BNGPUGOYRSVZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N4O/c1-39(30(40)24-9-5-6-10-26(24)31(33,34)35)18-23-15-21(11-13-27(23)32)22-12-14-28-25(16-22)29(38-19-37-28)36-17-20-7-3-2-4-8-20/h2-16,19H,17-18H2,1H3,(H,36,37,38).
What are the key properties of N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide?
N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide has a molecular weight of 544.55 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 68946867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).