2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide

C25H20F4N4O2 — CID 58829805

IUPAC2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
SMILESCNc1ncc2cc(-c3c(C)ccc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)c3F)ccc2n1
InChIInChI=1S/C25H20F4N4O2/c1-13-4-7-17(23(34)32-16-6-9-20(35-3)18(11-16)25(27,28)29)22(26)21(13)14-5-8-19-15(10-14)12-31-24(30-2)33-19/h4-12H,1-3H3,(H,32,34)(H,30,31,33)
InChIKeyAHIHYBUQKPXYSV-UHFFFAOYSA-N
MW484.45 g/mol
LogP6.07
Rot. Bonds5

About 2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide

2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide (PubChem CID 58829805) has the molecular formula C25H20F4N4O2 and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
PubChem CID58829805
Molecular FormulaC25H20F4N4O2
Molecular Weight484.45 g/mol
Exact Mass484.15
IUPAC Name2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
SMILESCNc1ncc2cc(-c3c(C)ccc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)c3F)ccc2n1
InChIInChI=1S/C25H20F4N4O2/c1-13-4-7-17(23(34)32-16-6-9-20(35-3)18(11-16)25(27,28)29)22(26)21(13)14-5-8-19-15(10-14)12-31-24(30-2)33-19/h4-12H,1-3H3,(H,32,34)(H,30,31,33)
InChIKeyAHIHYBUQKPXYSV-UHFFFAOYSA-N
XLogP6.07
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829062
3-(2-aminoquinazolin-6-yl)-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 11525892
2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829968
5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829955
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58830060
5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]benzamide
CID 71273086
N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58829369
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
CID 71211094
[(1S,2R)-2-[[6-(2,6-difluoro-3-methoxyphenyl)quinazolin-2-yl]amino]cyclopentyl]carbamic acid
CID 118036580
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 176903594
N-[6-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,6-difluorophenyl]quinazolin-2-yl]-2,2-dimethylpropanamide
CID 156833152
4-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 52545008

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
The IUPAC name of 2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide (CID 58829805) is 2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide is CNc1ncc2cc(-c3c(C)ccc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)c3F)ccc2n1.
What is the InChIKey of 2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
The InChIKey is AHIHYBUQKPXYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O2/c1-13-4-7-17(23(34)32-16-6-9-20(35-3)18(11-16)25(27,28)29)22(26)21(13)14-5-8-19-15(10-14)12-31-24(30-2)33-19/h4-12H,1-3H3,(H,32,34)(H,30,31,33).
What are the key properties of 2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide has a molecular weight of 484.45 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 58829805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).