N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide

C29H28F3N3O2 — CID 4214005

IUPACN-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(CC)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H28F3N3O2/c1-5-25(34(6-2)27(36)20-10-9-11-21(17-20)29(30,31)32)26-33-24-13-8-7-12-23(24)28(37)35(26)22-15-14-18(3)19(4)16-22/h7-17,25H,5-6H2,1-4H3
InChIKeySIOFBWSWKGSOEL-UHFFFAOYSA-N
MW507.56 g/mol
LogP6.63
Rot. Bonds6

About N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide

N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide (PubChem CID 4214005) has the molecular formula C29H28F3N3O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide
PubChem CID4214005
Molecular FormulaC29H28F3N3O2
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC NameN-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(CC)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H28F3N3O2/c1-5-25(34(6-2)27(36)20-10-9-11-21(17-20)29(30,31)32)26-33-24-13-8-7-12-23(24)28(37)35(26)22-15-14-18(3)19(4)16-22/h7-17,25H,5-6H2,1-4H3
InChIKeySIOFBWSWKGSOEL-UHFFFAOYSA-N
XLogP6.63
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 ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide
CID 4561999
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylbutanamide
CID 42719333
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide
CID 3897517
N-benzyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]naphthalene-2-carboxamide
CID 5227003
3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
CID 42719322
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylcyclopropanecarboxamide
CID 42719339
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 42720284
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 3920095
4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide
CID 42719772
3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea
CID 42657564
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethyl-3-(2-methylphenyl)urea
CID 4301001
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethyl-3-(4-methylphenyl)urea
CID 5031532

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide (CID 4214005) is N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(CC)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide?
The InChIKey is SIOFBWSWKGSOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O2/c1-5-25(34(6-2)27(36)20-10-9-11-21(17-20)29(30,31)32)26-33-24-13-8-7-12-23(24)28(37)35(26)22-15-14-18(3)19(4)16-22/h7-17,25H,5-6H2,1-4H3.
What are the key properties of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide?
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide has a molecular weight of 507.56 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4214005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).