3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide

C24H13Cl2F6N3O4 — CID 163301008

IUPAC3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2nc(C(F)(F)F)n(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C24H13Cl2F6N3O4/c25-13-8-12(9-14(26)19(13)36)20(37)33-15-5-3-6-16-18(15)21(38)35(22(34-16)23(27,28)29)10-11-4-1-2-7-17(11)39-24(30,31)32/h1-9,36H,10H2,(H,33,37)
InChIKeyZKZWZBFVDQWGHU-UHFFFAOYSA-N
MW592.28 g/mol
LogP6.63
Rot. Bonds5

About 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide

3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide (PubChem CID 163301008) has the molecular formula C24H13Cl2F6N3O4 and a molecular weight of 592.28 g/mol. Its IUPAC name is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide
PubChem CID163301008
Molecular FormulaC24H13Cl2F6N3O4
Molecular Weight592.28 g/mol
Exact Mass591.02
IUPAC Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2nc(C(F)(F)F)n(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C24H13Cl2F6N3O4/c25-13-8-12(9-14(26)19(13)36)20(37)33-15-5-3-6-16-18(15)21(38)35(22(34-16)23(27,28)29)10-11-4-1-2-7-17(11)39-24(30,31)32/h1-9,36H,10H2,(H,33,37)
InChIKeyZKZWZBFVDQWGHU-UHFFFAOYSA-N
XLogP6.63
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.28
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide?
The IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide (CID 163301008) is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide?
The canonical SMILES for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide is O=C(Nc1cccc2nc(C(F)(F)F)n(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide?
The InChIKey is ZKZWZBFVDQWGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2F6N3O4/c25-13-8-12(9-14(26)19(13)36)20(37)33-15-5-3-6-16-18(15)21(38)35(22(34-16)23(27,28)29)10-11-4-1-2-7-17(11)39-24(30,31)32/h1-9,36H,10H2,(H,33,37).
What are the key properties of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide?
3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide has a molecular weight of 592.28 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)quinazolin-5-yl]benzamide is sourced from PubChem (CID 163301008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).