2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C25H19F3N4O4 — CID 56685629

IUPAC2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c(=O)nc(NCc2ccc3c(c2)OCO3)c2ccccc21)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N4O4/c26-25(27,28)17-6-2-3-7-18(17)30-22(33)13-32-19-8-4-1-5-16(19)23(31-24(32)34)29-12-15-9-10-20-21(11-15)36-14-35-20/h1-11H,12-14H2,(H,30,33)(H,29,31,34)
InChIKeyPIQDIGMXABQQDW-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.39
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 56685629) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID56685629
Molecular FormulaC25H19F3N4O4
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c(=O)nc(NCc2ccc3c(c2)OCO3)c2ccccc21)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N4O4/c26-25(27,28)17-6-2-3-7-18(17)30-22(33)13-32-19-8-4-1-5-16(19)23(31-24(32)34)29-12-15-9-10-20-21(11-15)36-14-35-20/h1-11H,12-14H2,(H,30,33)(H,29,31,34)
InChIKeyPIQDIGMXABQQDW-UHFFFAOYSA-N
XLogP4.39
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-(3-fluorophenyl)acetamide
CID 56685641
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(trifluoromethyl)anilino]acetamide
CID 108998849
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18559906
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide
CID 108947214
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)-2-oxoquinazolin-1-yl]acetamide
CID 56685654
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126157053
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112860419
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]acetamide
CID 40511262
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126162515
2-[4-(benzylamino)-2-oxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 56685509

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 56685629) is 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c(=O)nc(NCc2ccc3c(c2)OCO3)c2ccccc21)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PIQDIGMXABQQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4/c26-25(27,28)17-6-2-3-7-18(17)30-22(33)13-32-19-8-4-1-5-16(19)23(31-24(32)34)29-12-15-9-10-20-21(11-15)36-14-35-20/h1-11H,12-14H2,(H,30,33)(H,29,31,34).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 496.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethylamino)-2-oxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 56685629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).