3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide

C25H18Cl2F3N3O4 — CID 163301061

IUPAC3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)c(C)nc12
InChIInChI=1S/C25H18Cl2F3N3O4/c1-12-7-8-18(32-23(35)15-9-16(26)22(34)17(27)10-15)20-21(12)31-13(2)33(24(20)36)11-14-5-3-4-6-19(14)37-25(28,29)30/h3-10,34H,11H2,1-2H3,(H,32,35)
InChIKeyNSWOVWZSEKLRHL-UHFFFAOYSA-N
MW552.34 g/mol
LogP6.22
Rot. Bonds5

About 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide

3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163301061) has the molecular formula C25H18Cl2F3N3O4 and a molecular weight of 552.34 g/mol. Its IUPAC name is 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
PubChem CID163301061
Molecular FormulaC25H18Cl2F3N3O4
Molecular Weight552.34 g/mol
Exact Mass551.06
IUPAC Name3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)c(C)nc12
InChIInChI=1S/C25H18Cl2F3N3O4/c1-12-7-8-18(32-23(35)15-9-16(26)22(34)17(27)10-15)20-21(12)31-13(2)33(24(20)36)11-14-5-3-4-6-19(14)37-25(28,29)30/h3-10,34H,11H2,1-2H3,(H,32,35)
InChIKeyNSWOVWZSEKLRHL-UHFFFAOYSA-N
XLogP6.22
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.34
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (CID 163301061) is 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)c(C)nc12.
What is the InChIKey of 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is NSWOVWZSEKLRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F3N3O4/c1-12-7-8-18(32-23(35)15-9-16(26)22(34)17(27)10-15)20-21(12)31-13(2)33(24(20)36)11-14-5-3-4-6-19(14)37-25(28,29)30/h3-10,34H,11H2,1-2H3,(H,32,35).
What are the key properties of 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 552.34 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163301061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).