3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide

C24H17Cl2F3N4O3 — CID 163301071

IUPAC3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3cccc(C(F)(F)F)n3)c(C)nc12
InChIInChI=1S/C24H17Cl2F3N4O3/c1-11-6-7-17(32-22(35)13-8-15(25)21(34)16(26)9-13)19-20(11)30-12(2)33(23(19)36)10-14-4-3-5-18(31-14)24(27,28)29/h3-9,34H,10H2,1-2H3,(H,32,35)
InChIKeyNSFTVIJJXNWUCC-UHFFFAOYSA-N
MW537.33 g/mol
LogP5.74
Rot. Bonds4

About 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide

3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163301071) has the molecular formula C24H17Cl2F3N4O3 and a molecular weight of 537.33 g/mol. Its IUPAC name is 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
PubChem CID163301071
Molecular FormulaC24H17Cl2F3N4O3
Molecular Weight537.33 g/mol
Exact Mass536.06
IUPAC Name3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3cccc(C(F)(F)F)n3)c(C)nc12
InChIInChI=1S/C24H17Cl2F3N4O3/c1-11-6-7-17(32-22(35)13-8-15(25)21(34)16(26)9-13)19-20(11)30-12(2)33(23(19)36)10-14-4-3-5-18(31-14)24(27,28)29/h3-9,34H,10H2,1-2H3,(H,32,35)
InChIKeyNSFTVIJJXNWUCC-UHFFFAOYSA-N
XLogP5.74
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.33
LogP ≤ 55.74
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-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (CID 163301071) is 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3cccc(C(F)(F)F)n3)c(C)nc12.
What is the InChIKey of 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is NSFTVIJJXNWUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N4O3/c1-11-6-7-17(32-22(35)13-8-15(25)21(34)16(26)9-13)19-20(11)30-12(2)33(23(19)36)10-14-4-3-5-18(31-14)24(27,28)29/h3-9,34H,10H2,1-2H3,(H,32,35).
What are the key properties of 3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 537.33 g/mol, XLogP of 5.74, 4 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-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163301071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).