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

C18H14F5N3O3 — CID 143432270

IUPAC2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide
SMILESO=C1NC(CNC(=O)C(O)(c2ccc(F)c(F)c2)C(F)(F)F)=NC2C=CC=CC12
InChIInChI=1S/C18H14F5N3O3/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/h1-7,10,13,29H,8H2,(H,24,28)(H,25,26,27)
InChIKeyQCDKTXHIPKPPJV-UHFFFAOYSA-N
MW415.32 g/mol
LogP1.47
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

2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide (PubChem CID 143432270) has the molecular formula C18H14F5N3O3 and a molecular weight of 415.32 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.

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
PubChem CID143432270
Molecular FormulaC18H14F5N3O3
Molecular Weight415.32 g/mol
Exact Mass415.10
IUPAC Name2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide
SMILESO=C1NC(CNC(=O)C(O)(c2ccc(F)c(F)c2)C(F)(F)F)=NC2C=CC=CC12
InChIInChI=1S/C18H14F5N3O3/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/h1-7,10,13,29H,8H2,(H,24,28)(H,25,26,27)
InChIKeyQCDKTXHIPKPPJV-UHFFFAOYSA-N
XLogP1.47
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 51.47
H-Bond Donors ≤ 53
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-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide?
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 (CID 143432270) is 2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide.
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?
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 is 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?
The InChIKey is QCDKTXHIPKPPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N3O3/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/h1-7,10,13,29H,8H2,(H,24,28)(H,25,26,27).
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?
2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4a,8a-dihydro-3H-quinazolin-2-yl)methyl]propanamide has a molecular weight of 415.32 g/mol, XLogP of 1.47, 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 is sourced from PubChem (CID 143432270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).