2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane

C20H20F5N3O3 — CID 143432269

IUPAC2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane
SMILESCC.O=C1NC(CNC(=O)C(O)(c2ccc(F)c(F)c2)C(F)(F)F)=NC2C=CC=CC12
InChIInChI=1S/C18H14F5N3O3.C2H6/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;1-2/h1-7,10,13,29H,8H2,(H,24,28)(H,25,26,27);1-2H3
InChIKeyPKJQGJMUHZJUHA-UHFFFAOYSA-N
MW445.39 g/mol
LogP2.50
Rot. Bonds4

About 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane

2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane (PubChem CID 143432269) has the molecular formula C20H20F5N3O3 and a molecular weight of 445.39 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane
PubChem CID143432269
Molecular FormulaC20H20F5N3O3
Molecular Weight445.39 g/mol
Exact Mass445.14
IUPAC Name2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane
SMILESCC.O=C1NC(CNC(=O)C(O)(c2ccc(F)c(F)c2)C(F)(F)F)=NC2C=CC=CC12
InChIInChI=1S/C18H14F5N3O3.C2H6/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;1-2/h1-7,10,13,29H,8H2,(H,24,28)(H,25,26,27);1-2H3
InChIKeyPKJQGJMUHZJUHA-UHFFFAOYSA-N
XLogP2.50
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane 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-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane?
The IUPAC name of 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane (CID 143432269) is 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane.
What is the SMILES notation for 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane?
The canonical SMILES for 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane is CC.O=C1NC(CNC(=O)C(O)(c2ccc(F)c(F)c2)C(F)(F)F)=NC2C=CC=CC12.
What is the InChIKey of 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane?
The InChIKey is PKJQGJMUHZJUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N3O3.C2H6/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;1-2/h1-7,10,13,29H,8H2,(H,24,28)(H,25,26,27);1-2H3.
What are the key properties of 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane?
2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane has a molecular weight of 445.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 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-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide;ethane is sourced from PubChem (CID 143432269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).