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

C32H34F3N3O2 — CID 4561999

IUPACN-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide
SMILESCCCCCN(C(=O)c1cccc(C(F)(F)F)c1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C32H34F3N3O2/c1-5-7-10-18-37(30(39)23-12-11-13-24(20-23)32(33,34)35)28(6-2)29-36-27-15-9-8-14-26(27)31(40)38(29)25-17-16-21(3)22(4)19-25/h8-9,11-17,19-20,28H,5-7,10,18H2,1-4H3
InChIKeyAEUMDYTYXHENER-UHFFFAOYSA-N
MW549.64 g/mol
LogP7.81
Rot. Bonds9

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

N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide (PubChem CID 4561999) has the molecular formula C32H34F3N3O2 and a molecular weight of 549.64 g/mol. Its IUPAC name is N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide
PubChem CID4561999
Molecular FormulaC32H34F3N3O2
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC NameN-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide
SMILESCCCCCN(C(=O)c1cccc(C(F)(F)F)c1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C32H34F3N3O2/c1-5-7-10-18-37(30(39)23-12-11-13-24(20-23)32(33,34)35)28(6-2)29-36-27-15-9-8-14-26(27)31(40)38(29)25-17-16-21(3)22(4)19-25/h8-9,11-17,19-20,28H,5-7,10,18H2,1-4H3
InChIKeyAEUMDYTYXHENER-UHFFFAOYSA-N
XLogP7.81
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide
CID 4214005
4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide
CID 42719772
N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide
CID 3891922
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide
CID 3897517
3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3494678
3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
CID 42716312
N-butyl-4-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 3397481
N-benzyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]naphthalene-2-carboxamide
CID 5227003
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-methylbenzamide
CID 42718906
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylbutanamide
CID 42719333
3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
CID 42719322
4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide
CID 3969732

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide (CID 4561999) is N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide is CCCCCN(C(=O)c1cccc(C(F)(F)F)c1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide?
The InChIKey is AEUMDYTYXHENER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O2/c1-5-7-10-18-37(30(39)23-12-11-13-24(20-23)32(33,34)35)28(6-2)29-36-27-15-9-8-14-26(27)31(40)38(29)25-17-16-21(3)22(4)19-25/h8-9,11-17,19-20,28H,5-7,10,18H2,1-4H3.
What are the key properties of N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide?
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide has a molecular weight of 549.64 g/mol, XLogP of 7.81, 9 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-pentyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4561999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).