N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide

C25H20F4N4O — CID 91285698

IUPACN-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide
SMILESCNc1ncnc2ccc(-c3ccc(F)c(CCNC(=O)c4ccccc4C(F)(F)F)c3)cc12
InChIInChI=1S/C25H20F4N4O/c1-30-23-19-13-16(7-9-22(19)32-14-33-23)15-6-8-21(26)17(12-15)10-11-31-24(34)18-4-2-3-5-20(18)25(27,28)29/h2-9,12-14H,10-11H2,1H3,(H,31,34)(H,30,32,33)
InChIKeyITKGUMJDAMLYPH-UHFFFAOYSA-N
MW468.45 g/mol
LogP5.47
Rot. Bonds6

About N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide

N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 91285698) has the molecular formula C25H20F4N4O and a molecular weight of 468.45 g/mol. Its IUPAC name is N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide
PubChem CID91285698
Molecular FormulaC25H20F4N4O
Molecular Weight468.45 g/mol
Exact Mass468.16
IUPAC NameN-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide
SMILESCNc1ncnc2ccc(-c3ccc(F)c(CCNC(=O)c4ccccc4C(F)(F)F)c3)cc12
InChIInChI=1S/C25H20F4N4O/c1-30-23-19-13-16(7-9-22(19)32-14-33-23)15-6-8-21(26)17(12-15)10-11-31-24(34)18-4-2-3-5-20(18)25(27,28)29/h2-9,12-14H,10-11H2,1H3,(H,31,34)(H,30,32,33)
InChIKeyITKGUMJDAMLYPH-UHFFFAOYSA-N
XLogP5.47
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 68946867
N-[[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-2-methoxypropanamide
CID 91010543
N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 4989152
N-[2-[3-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 118121365
2,3,4-trifluoro-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108542423
3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 57434839
N-[[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-4-(methoxymethyl)benzenesulfonamide
CID 91243563
N-[(6-methylpyrimidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 122263272
2-(trifluoromethyl)-N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide
CID 44602648
N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 53145112
N-(4-aminobutyl)-2-(trifluoromethyl)benzamide
CID 60894679
N-[2,2-difluoro-2-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 121304779

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide (CID 91285698) is N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide is CNc1ncnc2ccc(-c3ccc(F)c(CCNC(=O)c4ccccc4C(F)(F)F)c3)cc12.
What is the InChIKey of N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is ITKGUMJDAMLYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O/c1-30-23-19-13-16(7-9-22(19)32-14-33-23)15-6-8-21(26)17(12-15)10-11-31-24(34)18-4-2-3-5-20(18)25(27,28)29/h2-9,12-14H,10-11H2,1H3,(H,31,34)(H,30,32,33).
What are the key properties of N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide?
N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 468.45 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-fluoro-5-[4-(methylamino)quinazolin-6-yl]phenyl]ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 91285698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).