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

C19H13F6N3O3 — CID 91377385

IUPAC3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C1N=C(CNC(=O)C(O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)N=C2C=CC=CC12
InChIInChI=1S/C19H13F6N3O3/c20-18(21,22)11-5-3-4-10(8-11)17(31,19(23,24)25)16(30)26-9-14-27-13-7-2-1-6-12(13)15(29)28-14/h1-8,12,31H,9H2,(H,26,30)
InChIKeyYQVQNLNPGFLEBB-UHFFFAOYSA-N
MW445.32 g/mol
LogP2.69
Rot. Bonds4

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

3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 91377385) has the molecular formula C19H13F6N3O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID91377385
Molecular FormulaC19H13F6N3O3
Molecular Weight445.32 g/mol
Exact Mass445.09
IUPAC Name3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C1N=C(CNC(=O)C(O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)N=C2C=CC=CC12
InChIInChI=1S/C19H13F6N3O3/c20-18(21,22)11-5-3-4-10(8-11)17(31,19(23,24)25)16(30)26-9-14-27-13-7-2-1-6-12(13)15(29)28-14/h1-8,12,31H,9H2,(H,26,30)
InChIKeyYQVQNLNPGFLEBB-UHFFFAOYSA-N
XLogP2.69
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.69
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-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide (CID 91377385) is 3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide is O=C1N=C(CNC(=O)C(O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)N=C2C=CC=CC12.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is YQVQNLNPGFLEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O3/c20-18(21,22)11-5-3-4-10(8-11)17(31,19(23,24)25)16(30)26-9-14-27-13-7-2-1-6-12(13)15(29)28-14/h1-8,12,31H,9H2,(H,26,30).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide?
3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 445.32 g/mol, XLogP of 2.69, 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-hydroxy-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 91377385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).