N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide

C29H28F3N3O2 — CID 42718352

IUPACN-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccccc1-n1c(C(C)N(CC(C)C)C(=O)c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C29H28F3N3O2/c1-18(2)17-34(27(36)21-11-9-12-22(16-21)29(30,31)32)20(4)26-33-24-14-7-6-13-23(24)28(37)35(26)25-15-8-5-10-19(25)3/h5-16,18,20H,17H2,1-4H3
InChIKeyJNGXKQDONVWAOQ-UHFFFAOYSA-N
MW507.56 g/mol
LogP6.57
Rot. Bonds6

About N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide

N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide (PubChem CID 42718352) has the molecular formula C29H28F3N3O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide
PubChem CID42718352
Molecular FormulaC29H28F3N3O2
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC NameN-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccccc1-n1c(C(C)N(CC(C)C)C(=O)c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C29H28F3N3O2/c1-18(2)17-34(27(36)21-11-9-12-22(16-21)29(30,31)32)20(4)26-33-24-14-7-6-13-23(24)28(37)35(26)25-15-8-5-10-19(25)3/h5-16,18,20H,17H2,1-4H3
InChIKeyJNGXKQDONVWAOQ-UHFFFAOYSA-N
XLogP6.57
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 42720284
2-chloro-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide
CID 42718336
N-ethyl-3-methoxy-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42718230
4-tert-butyl-N-ethyl-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42718225
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 4012588
N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 42723314
N-[1-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-methyl-N-(2-methylpropyl)benzamide
CID 42719639
4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 3894886
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide
CID 4214005
2-chloro-N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 42719928
N-ethyl-3-fluoro-N-[1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42722955
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 42711404

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide (CID 42718352) is N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide is Cc1ccccc1-n1c(C(C)N(CC(C)C)C(=O)c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.
What is the InChIKey of N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide?
The InChIKey is JNGXKQDONVWAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O2/c1-18(2)17-34(27(36)21-11-9-12-22(16-21)29(30,31)32)20(4)26-33-24-14-7-6-13-23(24)28(37)35(26)25-15-8-5-10-19(25)3/h5-16,18,20H,17H2,1-4H3.
What are the key properties of N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide?
N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide has a molecular weight of 507.56 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 42718352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).