3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide

C22H16F2N4O — CID 78901220

IUPAC3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide
SMILESO=C(Nc1cccc(CNc2ncnc3cccc(F)c23)c1)c1cccc(F)c1
InChIInChI=1S/C22H16F2N4O/c23-16-6-2-5-15(11-16)22(29)28-17-7-1-4-14(10-17)12-25-21-20-18(24)8-3-9-19(20)26-13-27-21/h1-11,13H,12H2,(H,28,29)(H,25,26,27)
InChIKeyUMXUKOSNRHYKIH-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.77
Rot. Bonds5

About 3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide

3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide (PubChem CID 78901220) has the molecular formula C22H16F2N4O and a molecular weight of 390.39 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide
PubChem CID78901220
Molecular FormulaC22H16F2N4O
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide
SMILESO=C(Nc1cccc(CNc2ncnc3cccc(F)c23)c1)c1cccc(F)c1
InChIInChI=1S/C22H16F2N4O/c23-16-6-2-5-15(11-16)22(29)28-17-7-1-4-14(10-17)12-25-21-20-18(24)8-3-9-19(20)26-13-27-21/h1-11,13H,12H2,(H,28,29)(H,25,26,27)
InChIKeyUMXUKOSNRHYKIH-UHFFFAOYSA-N
XLogP4.77
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[3-[[(2-cyclopropylpyrimidin-4-yl)amino]methyl]phenyl]-3-fluorobenzamide
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3-fluoro-N-[3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]benzamide
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3-fluoro-N-[3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]benzamide
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N-[3-[(cyclopropylamino)methyl]phenyl]-3-fluorobenzamide
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N-[3-[[2-(difluoromethylsulfonyl)anilino]methyl]phenyl]-3-fluorobenzamide
CID 133297960
3-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethoxy]benzamide
CID 55947735
3-fluoro-N-[3-[(2,3,3,3-tetrafluoropropanoylamino)methyl]phenyl]benzamide
CID 119039957
N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 55947481
3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
CID 55894437
3-fluoro-N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
CID 55894310
N-[6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-3-fluorobenzamide
CID 113012280

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide (CID 78901220) is 3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide is O=C(Nc1cccc(CNc2ncnc3cccc(F)c23)c1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide?
The InChIKey is UMXUKOSNRHYKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O/c23-16-6-2-5-15(11-16)22(29)28-17-7-1-4-14(10-17)12-25-21-20-18(24)8-3-9-19(20)26-13-27-21/h1-11,13H,12H2,(H,28,29)(H,25,26,27).
What are the key properties of 3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide?
3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide has a molecular weight of 390.39 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[(5-fluoroquinazolin-4-yl)amino]methyl]phenyl]benzamide is sourced from PubChem (CID 78901220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).