2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide

C18H12F5N3O3 — CID 91508447

IUPAC2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide
SMILESO=C1N=C(CNC(=O)C(O)(c2ccc(F)c(F)c2)C(F)(F)F)N=C2C=CC=CC12
InChIInChI=1S/C18H12F5N3O3/c19-11-6-5-9(7-12(11)20)17(29,18(21,22)23)16(28)24-8-14-25-13-4-2-1-3-10(13)15(27)26-14/h1-7,10,29H,8H2,(H,24,28)
InChIKeyCMFIZIPSOVQUNU-UHFFFAOYSA-N
MW413.30 g/mol
LogP1.95
Rot. Bonds4

About 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide

2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide (PubChem CID 91508447) has the molecular formula C18H12F5N3O3 and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide
PubChem CID91508447
Molecular FormulaC18H12F5N3O3
Molecular Weight413.30 g/mol
Exact Mass413.08
IUPAC Name2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide
SMILESO=C1N=C(CNC(=O)C(O)(c2ccc(F)c(F)c2)C(F)(F)F)N=C2C=CC=CC12
InChIInChI=1S/C18H12F5N3O3/c19-11-6-5-9(7-12(11)20)17(29,18(21,22)23)16(28)24-8-14-25-13-4-2-1-3-10(13)15(27)26-14/h1-7,10,29H,8H2,(H,24,28)
InChIKeyCMFIZIPSOVQUNU-UHFFFAOYSA-N
XLogP1.95
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide?
The IUPAC name of 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide (CID 91508447) is 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide is O=C1N=C(CNC(=O)C(O)(c2ccc(F)c(F)c2)C(F)(F)F)N=C2C=CC=CC12.
What is the InChIKey of 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide?
The InChIKey is CMFIZIPSOVQUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O3/c19-11-6-5-9(7-12(11)20)17(29,18(21,22)23)16(28)24-8-14-25-13-4-2-1-3-10(13)15(27)26-14/h1-7,10,29H,8H2,(H,24,28).
What are the key properties of 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide?
2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide has a molecular weight of 413.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 91508447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).