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

C18H12ClF4N3O3 — CID 91418617

IUPAC2-(3-chloro-4-fluorophenyl)-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(Cl)c2)C(F)(F)F)N=C2C=CC=CC12
InChIInChI=1S/C18H12ClF4N3O3/c19-11-7-9(5-6-12(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)
InChIKeyFIDKXNZVTIIDIA-UHFFFAOYSA-N
MW429.76 g/mol
LogP2.47
Rot. Bonds4

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

2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide (PubChem CID 91418617) has the molecular formula C18H12ClF4N3O3 and a molecular weight of 429.76 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide
PubChem CID91418617
Molecular FormulaC18H12ClF4N3O3
Molecular Weight429.76 g/mol
Exact Mass429.05
IUPAC Name2-(3-chloro-4-fluorophenyl)-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(Cl)c2)C(F)(F)F)N=C2C=CC=CC12
InChIInChI=1S/C18H12ClF4N3O3/c19-11-7-9(5-6-12(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)
InChIKeyFIDKXNZVTIIDIA-UHFFFAOYSA-N
XLogP2.47
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.76
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide (CID 91418617) is 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-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(Cl)c2)C(F)(F)F)N=C2C=CC=CC12.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide?
The InChIKey is FIDKXNZVTIIDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O3/c19-11-7-9(5-6-12(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-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide?
2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide has a molecular weight of 429.76 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 91418617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).