N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

C29H28F3N3O4 — CID 51051581

IUPACN-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
SMILESCOCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C)c(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C29H28F3N3O4/c1-19-8-9-21(16-24(19)29(30,31)32)18-34-25-7-4-3-6-23(25)27(37)35(28(34)38)17-20-10-12-22(13-11-20)26(36)33-14-5-15-39-2/h3-4,6-13,16H,5,14-15,17-18H2,1-2H3,(H,33,36)
InChIKeyUYEWKVMTSGALKH-UHFFFAOYSA-N
MW539.55 g/mol
LogP4.35
Rot. Bonds9

About N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (PubChem CID 51051581) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
PubChem CID51051581
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC NameN-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
SMILESCOCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C)c(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C29H28F3N3O4/c1-19-8-9-21(16-24(19)29(30,31)32)18-34-25-7-4-3-6-23(25)27(37)35(28(34)38)17-20-10-12-22(13-11-20)26(36)33-14-5-15-39-2/h3-4,6-13,16H,5,14-15,17-18H2,1-2H3,(H,33,36)
InChIKeyUYEWKVMTSGALKH-UHFFFAOYSA-N
XLogP4.35
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (CID 51051581) is N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C)c(C(F)(F)F)c3)c2=O)cc1.
What is the InChIKey of N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The InChIKey is UYEWKVMTSGALKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-19-8-9-21(16-24(19)29(30,31)32)18-34-25-7-4-3-6-23(25)27(37)35(28(34)38)17-20-10-12-22(13-11-20)26(36)33-14-5-15-39-2/h3-4,6-13,16H,5,14-15,17-18H2,1-2H3,(H,33,36).
What are the key properties of N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 539.55 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 51051581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).