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

C22H13Cl2F3N4O3 — CID 163301026

IUPAC3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3ncccc3C(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H13Cl2F3N4O3/c23-13-7-11(8-14(24)19(13)32)20(33)30-16-5-1-4-15-18(16)21(34)31(10-29-15)9-17-12(22(25,26)27)3-2-6-28-17/h1-8,10,32H,9H2,(H,30,33)
InChIKeyGIKOCLNVTGNEHB-UHFFFAOYSA-N
MW509.27 g/mol
LogP5.12
Rot. Bonds4

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

3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide (PubChem CID 163301026) has the molecular formula C22H13Cl2F3N4O3 and a molecular weight of 509.27 g/mol. Its IUPAC name is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide
PubChem CID163301026
Molecular FormulaC22H13Cl2F3N4O3
Molecular Weight509.27 g/mol
Exact Mass508.03
IUPAC Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3ncccc3C(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H13Cl2F3N4O3/c23-13-7-11(8-14(24)19(13)32)20(33)30-16-5-1-4-15-18(16)21(34)31(10-29-15)9-17-12(22(25,26)27)3-2-6-28-17/h1-8,10,32H,9H2,(H,30,33)
InChIKeyGIKOCLNVTGNEHB-UHFFFAOYSA-N
XLogP5.12
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.27
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Hsd17B13-IN-40
CID 163301016
US20230278981, Example 52
CID 163301018
US20230278981, Example 122
CID 163301020
US20230278981, Example 77
CID 163301027
US20230278981, Example 172
CID 163301028
US20230278981, Example 92
CID 163301033
US20230278981, Example 140
CID 163301034
US20230278981, Example 56
CID 163301043
US20230278981, Example 137
CID 163301044
US20230278981, Example 177
CID 163301046
US20230278981, Example 166
CID 163301047
Hsd17B13-IN-58
CID 163301060

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide?
The IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide (CID 163301026) is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide?
The canonical SMILES for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide is O=C(Nc1cccc2ncn(Cc3ncccc3C(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-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide?
The InChIKey is GIKOCLNVTGNEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F3N4O3/c23-13-7-11(8-14(24)19(13)32)20(33)30-16-5-1-4-15-18(16)21(34)31(10-29-15)9-17-12(22(25,26)27)3-2-6-28-17/h1-8,10,32H,9H2,(H,30,33).
What are the key properties of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide?
3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide has a molecular weight of 509.27 g/mol, XLogP of 5.12, 4 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-[[3-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-5-yl]benzamide is sourced from PubChem (CID 163301026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).