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

C18H13F4N3O3 — CID 91049943

IUPAC3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide
SMILESO=C1N=C(CNC(=O)C(O)(c2ccc(F)cc2)C(F)(F)F)N=C2C=CC=CC12
InChIInChI=1S/C18H13F4N3O3/c19-11-7-5-10(6-8-11)17(28,18(20,21)22)16(27)23-9-14-24-13-4-2-1-3-12(13)15(26)25-14/h1-8,12,28H,9H2,(H,23,27)
InChIKeyKQDLQIVDLPSTOJ-UHFFFAOYSA-N
MW395.31 g/mol
LogP1.81
Rot. Bonds4

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

3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide (PubChem CID 91049943) has the molecular formula C18H13F4N3O3 and a molecular weight of 395.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide
PubChem CID91049943
Molecular FormulaC18H13F4N3O3
Molecular Weight395.31 g/mol
Exact Mass395.09
IUPAC Name3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide
SMILESO=C1N=C(CNC(=O)C(O)(c2ccc(F)cc2)C(F)(F)F)N=C2C=CC=CC12
InChIInChI=1S/C18H13F4N3O3/c19-11-7-5-10(6-8-11)17(28,18(20,21)22)16(27)23-9-14-24-13-4-2-1-3-12(13)15(26)25-14/h1-8,12,28H,9H2,(H,23,27)
InChIKeyKQDLQIVDLPSTOJ-UHFFFAOYSA-N
XLogP1.81
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide (CID 91049943) is 3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide is O=C1N=C(CNC(=O)C(O)(c2ccc(F)cc2)C(F)(F)F)N=C2C=CC=CC12.
What is the InChIKey of 3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide?
The InChIKey is KQDLQIVDLPSTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O3/c19-11-7-5-10(6-8-11)17(28,18(20,21)22)16(27)23-9-14-24-13-4-2-1-3-12(13)15(26)25-14/h1-8,12,28H,9H2,(H,23,27).
What are the key properties of 3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide?
3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide has a molecular weight of 395.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 91049943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).