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

C25H18Cl2F3N3O3 — CID 163300999

IUPAC3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3C(F)(F)F)c(C)nc12
InChIInChI=1S/C25H18Cl2F3N3O3/c1-12-7-8-19(32-23(35)15-9-17(26)22(34)18(27)10-15)20-21(12)31-13(2)33(24(20)36)11-14-5-3-4-6-16(14)25(28,29)30/h3-10,34H,11H2,1-2H3,(H,32,35)
InChIKeyVWLKLPGOFPETDX-UHFFFAOYSA-N
MW536.34 g/mol
LogP6.35
Rot. Bonds4

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

3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163300999) has the molecular formula C25H18Cl2F3N3O3 and a molecular weight of 536.34 g/mol. Its IUPAC name is 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
PubChem CID163300999
Molecular FormulaC25H18Cl2F3N3O3
Molecular Weight536.34 g/mol
Exact Mass535.07
IUPAC Name3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3C(F)(F)F)c(C)nc12
InChIInChI=1S/C25H18Cl2F3N3O3/c1-12-7-8-19(32-23(35)15-9-17(26)22(34)18(27)10-15)20-21(12)31-13(2)33(24(20)36)11-14-5-3-4-6-16(14)25(28,29)30/h3-10,34H,11H2,1-2H3,(H,32,35)
InChIKeyVWLKLPGOFPETDX-UHFFFAOYSA-N
XLogP6.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.34
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (CID 163300999) is 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3C(F)(F)F)c(C)nc12.
What is the InChIKey of 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is VWLKLPGOFPETDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F3N3O3/c1-12-7-8-19(32-23(35)15-9-17(26)22(34)18(27)10-15)20-21(12)31-13(2)33(24(20)36)11-14-5-3-4-6-16(14)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-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 536.34 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163300999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).