2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide

C24H18F4N4O — CID 58829062

IUPAC2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccc4F)ccc3C)ccc2n1
InChIInChI=1S/C24H18F4N4O/c1-13-3-6-17(31-22(33)19-10-16(24(26,27)28)5-7-20(19)25)11-18(13)14-4-8-21-15(9-14)12-30-23(29-2)32-21/h3-12H,1-2H3,(H,31,33)(H,29,30,32)
InChIKeyPCGUNWPTARBYQX-UHFFFAOYSA-N
MW454.43 g/mol
LogP6.06
Rot. Bonds4

About 2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 58829062) has the molecular formula C24H18F4N4O and a molecular weight of 454.43 g/mol. Its IUPAC name is 2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID58829062
Molecular FormulaC24H18F4N4O
Molecular Weight454.43 g/mol
Exact Mass454.14
IUPAC Name2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccc4F)ccc3C)ccc2n1
InChIInChI=1S/C24H18F4N4O/c1-13-3-6-17(31-22(33)19-10-16(24(26,27)28)5-7-20(19)25)11-18(13)14-4-8-21-15(9-14)12-30-23(29-2)32-21/h3-12H,1-2H3,(H,31,33)(H,29,30,32)
InChIKeyPCGUNWPTARBYQX-UHFFFAOYSA-N
XLogP6.06
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 58829062) is 2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide is CNc1ncc2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccc4F)ccc3C)ccc2n1.
What is the InChIKey of 2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is PCGUNWPTARBYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O/c1-13-3-6-17(31-22(33)19-10-16(24(26,27)28)5-7-20(19)25)11-18(13)14-4-8-21-15(9-14)12-30-23(29-2)32-21/h3-12H,1-2H3,(H,31,33)(H,29,30,32).
What are the key properties of 2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 454.43 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58829062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).