N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide

C34H30F3N3O3 — CID 42723448

IUPACN-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(CCc1ccccc1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H30F3N3O3/c1-3-28(31-38-27-17-8-7-16-26(27)33(42)40(31)29-18-9-10-19-30(29)43-2)39(21-20-23-12-5-4-6-13-23)32(41)24-14-11-15-25(22-24)34(35,36)37/h4-19,22,28H,3,20-21H2,1-2H3
InChIKeyVFFKHAWSBWGYBV-UHFFFAOYSA-N
MW585.63 g/mol
LogP7.25
Rot. Bonds9

About N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide

N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide (PubChem CID 42723448) has the molecular formula C34H30F3N3O3 and a molecular weight of 585.63 g/mol. Its IUPAC name is N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide
PubChem CID42723448
Molecular FormulaC34H30F3N3O3
Molecular Weight585.63 g/mol
Exact Mass585.22
IUPAC NameN-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(CCc1ccccc1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H30F3N3O3/c1-3-28(31-38-27-17-8-7-16-26(27)33(42)40(31)29-18-9-10-19-30(29)43-2)39(21-20-23-12-5-4-6-13-23)32(41)24-14-11-15-25(22-24)34(35,36)37/h4-19,22,28H,3,20-21H2,1-2H3
InChIKeyVFFKHAWSBWGYBV-UHFFFAOYSA-N
XLogP7.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide (CID 42723448) is N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide is CCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(CCc1ccccc1)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is VFFKHAWSBWGYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O3/c1-3-28(31-38-27-17-8-7-16-26(27)33(42)40(31)29-18-9-10-19-30(29)43-2)39(21-20-23-12-5-4-6-13-23)32(41)24-14-11-15-25(22-24)34(35,36)37/h4-19,22,28H,3,20-21H2,1-2H3.
What are the key properties of N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide?
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 585.63 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 42723448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).