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

C22H13Cl2F3N4O4 — CID 163301105

IUPAC3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3cccnc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H13Cl2F3N4O4/c23-13-7-12(8-14(24)18(13)32)19(33)30-16-5-1-4-15-17(16)21(34)31(10-29-15)9-11-3-2-6-28-20(11)35-22(25,26)27/h1-8,10,32H,9H2,(H,30,33)
InChIKeyYEOTUYNVDLKPLU-UHFFFAOYSA-N
MW525.27 g/mol
LogP5.00
Rot. Bonds5

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

3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide (PubChem CID 163301105) has the molecular formula C22H13Cl2F3N4O4 and a molecular weight of 525.27 g/mol. Its IUPAC name is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide
PubChem CID163301105
Molecular FormulaC22H13Cl2F3N4O4
Molecular Weight525.27 g/mol
Exact Mass524.03
IUPAC Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3cccnc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H13Cl2F3N4O4/c23-13-7-12(8-14(24)18(13)32)19(33)30-16-5-1-4-15-17(16)21(34)31(10-29-15)9-11-3-2-6-28-20(11)35-22(25,26)27/h1-8,10,32H,9H2,(H,30,33)
InChIKeyYEOTUYNVDLKPLU-UHFFFAOYSA-N
XLogP5.00
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.27
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US20230278981, Example 70
CID 163301008
Hsd17B13-IN-34
CID 163301026
US20230278981, Example 172
CID 163301028
US20230278981, Example 92
CID 163301033
US20230278981, Example 137
CID 163301044
US20230278981, Example 166
CID 163301047
Hsd17B13-IN-58
CID 163301060
US20230278981, Example 13
CID 163301066
US20230278981, Example 130
CID 163301067
US20230278981, Example 199
CID 163301071
US20230278981, Example 23
CID 163301081
Hsd17B13-IN-66
CID 163301096

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide?
The IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide (CID 163301105) is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide?
The canonical SMILES for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide is O=C(Nc1cccc2ncn(Cc3cccnc3OC(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)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide?
The InChIKey is YEOTUYNVDLKPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F3N4O4/c23-13-7-12(8-14(24)18(13)32)19(33)30-16-5-1-4-15-17(16)21(34)31(10-29-15)9-11-3-2-6-28-20(11)35-22(25,26)27/h1-8,10,32H,9H2,(H,30,33).
What are the key properties of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide?
3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide has a molecular weight of 525.27 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)-3-pyridinyl]methyl]quinazolin-5-yl]benzamide is sourced from PubChem (CID 163301105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).