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

C23H14Cl2F3N3O3 — CID 163301016

IUPAC3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3ccc(C(F)(F)F)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C23H14Cl2F3N3O3/c24-15-8-13(9-16(25)20(15)32)21(33)30-18-3-1-2-17-19(18)22(34)31(11-29-17)10-12-4-6-14(7-5-12)23(26,27)28/h1-9,11,32H,10H2,(H,30,33)
InChIKeyYTLGTSLZQWBCCY-UHFFFAOYSA-N
MW508.28 g/mol
LogP5.73
Rot. Bonds4

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

3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide (PubChem CID 163301016) has the molecular formula C23H14Cl2F3N3O3 and a molecular weight of 508.28 g/mol. Its IUPAC name is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide
PubChem CID163301016
Molecular FormulaC23H14Cl2F3N3O3
Molecular Weight508.28 g/mol
Exact Mass507.04
IUPAC Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3ccc(C(F)(F)F)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C23H14Cl2F3N3O3/c24-15-8-13(9-16(25)20(15)32)21(33)30-18-3-1-2-17-19(18)22(34)31(11-29-17)10-12-4-6-14(7-5-12)23(26,27)28/h1-9,11,32H,10H2,(H,30,33)
InChIKeyYTLGTSLZQWBCCY-UHFFFAOYSA-N
XLogP5.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.28
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Hsd17B13-IN-37
CID 163300989
Hsd17B13-IN-43
CID 163300993
Hsd17B13-IN-80
CID 163300999
US20230278981, Example 16
CID 163301000
US20230278981, Example 48
CID 163301003
US20230278981, Example 70
CID 163301008
US20230278981, Example 1
CID 163301011
Hsd17B13-IN-85
CID 163301013
US20230278981, Example 173
CID 163301017
US20230278981, Example 57
CID 163301021
Hsd17B13-IN-34
CID 163301026
US20230278981, Example 71
CID 163301039

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide?
The IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide (CID 163301016) is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide?
The canonical SMILES for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide is O=C(Nc1cccc2ncn(Cc3ccc(C(F)(F)F)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide?
The InChIKey is YTLGTSLZQWBCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F3N3O3/c24-15-8-13(9-16(25)20(15)32)21(33)30-18-3-1-2-17-19(18)22(34)31(11-29-17)10-12-4-6-14(7-5-12)23(26,27)28/h1-9,11,32H,10H2,(H,30,33).
What are the key properties of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide?
3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide has a molecular weight of 508.28 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]benzamide is sourced from PubChem (CID 163301016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).