2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

C54H50F6N6O6 — CID 157066747

IUPAC2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCc1ccc(CC=O)cc1.Cc1ccc(CCO)cc1.Cc1ccc(CCn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)cc1.NC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1N
InChIInChI=1S/C23H18F3N3O2.C13H10F3N3O2.C9H12O.C9H10O/c1-15-4-6-16(7-5-15)10-12-29-14-28-21(30)18-13-17(8-9-20(18)29)31-22-19(23(24,25)26)3-2-11-27-22;14-13(15,16)9-2-1-5-19-12(9)21-7-3-4-10(17)8(6-7)11(18)20;2*1-8-2-4-9(5-3-8)6-7-10/h2-9,11,13-14H,10,12H2,1H3;1-6H,17H2,(H2,18,20);2-5,10H,6-7H2,1H3;2-5,7H,6H2,1H3
InChIKeyABYQMJDFDWQQAF-UHFFFAOYSA-N
MW993.02 g/mol
LogP10.99
Rot. Bonds12

About 2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 157066747) has the molecular formula C54H50F6N6O6 and a molecular weight of 993.02 g/mol. Its IUPAC name is 2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID157066747
Molecular FormulaC54H50F6N6O6
Molecular Weight993.02 g/mol
Exact Mass992.37
IUPAC Name2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCc1ccc(CC=O)cc1.Cc1ccc(CCO)cc1.Cc1ccc(CCn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)cc1.NC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1N
InChIInChI=1S/C23H18F3N3O2.C13H10F3N3O2.C9H12O.C9H10O/c1-15-4-6-16(7-5-15)10-12-29-14-28-21(30)18-13-17(8-9-20(18)29)31-22-19(23(24,25)26)3-2-11-27-22;14-13(15,16)9-2-1-5-19-12(9)21-7-3-4-10(17)8(6-7)11(18)20;2*1-8-2-4-9(5-3-8)6-7-10/h2-9,11,13-14H,10,12H2,1H3;1-6H,17H2,(H2,18,20);2-5,10H,6-7H2,1H3;2-5,7H,6H2,1H3
InChIKeyABYQMJDFDWQQAF-UHFFFAOYSA-N
XLogP10.99
TPSA185.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.02
LogP ≤ 510.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-Difluorobenzyl)-6-{[3-(Trifluoromethyl)pyridin-2-Yl]oxy}quinazolin-4(1h)-One
CID 71563398
3-{[4-Oxo-1-(2,4,6-Trifluorobenzyl)-1,4-Dihydroquinazolin-6-Yl]oxy}-N-(Pyridin-3-Yl)-2-(Trifluoromethyl)benzamide
CID 71581439
6-[3-(Pyridin-2-Yl)-2-(Trifluoromethyl)phenoxy]-1-(2,4,6-Trifluorobenzyl)quinazolin-4(1h)-One
CID 71581440
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 44455870
6-[3-(6-Methyl-3-pyridyl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 76314427
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(4-(trifluoromethyl)phenyl)acetamide
CID 9938326
1-[(2,4-Difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 51033687
1-(p-Tolylmethyl)-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 51033690
1-Benzyl-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 58439406
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(4-(trifluoromethoxy)phenyl)acetamide
CID 44426723
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(5-(trifluoromethyl)pyridin-2-yl)acetamide
CID 46883290
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(3-(trifluoromethyl)phenyl)acetamide
CID 46883292

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 157066747) is 2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is Cc1ccc(CC=O)cc1.Cc1ccc(CCO)cc1.Cc1ccc(CCn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)cc1.NC(=O)c1cc(Oc2ncccc2C(F)(F)F)ccc1N.
What is the InChIKey of 2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is ABYQMJDFDWQQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2.C13H10F3N3O2.C9H12O.C9H10O/c1-15-4-6-16(7-5-15)10-12-29-14-28-21(30)18-13-17(8-9-20(18)29)31-22-19(23(24,25)26)3-2-11-27-22;14-13(15,16)9-2-1-5-19-12(9)21-7-3-4-10(17)8(6-7)11(18)20;2*1-8-2-4-9(5-3-8)6-7-10/h2-9,11,13-14H,10,12H2,1H3;1-6H,17H2,(H2,18,20);2-5,10H,6-7H2,1H3;2-5,7H,6H2,1H3.
What are the key properties of 2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 993.02 g/mol, XLogP of 10.99, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;2-(4-methylphenyl)acetaldehyde;2-(4-methylphenyl)ethanol;1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 157066747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).