2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

C24H24F3N5O4 — CID 122603690

IUPAC2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCC(=O)N1CCN(c2ccc3ncn(CC(=O)NCc4ccc(OC(F)(F)F)cc4)c(=O)c3c2)CC1
InChIInChI=1S/C24H24F3N5O4/c1-16(33)30-8-10-31(11-9-30)18-4-7-21-20(12-18)23(35)32(15-29-21)14-22(34)28-13-17-2-5-19(6-3-17)36-24(25,26)27/h2-7,12,15H,8-11,13-14H2,1H3,(H,28,34)
InChIKeyXJHZPQFZIBOBJC-UHFFFAOYSA-N
MW503.48 g/mol
LogP2.28
Rot. Bonds6

About 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 122603690) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID122603690
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Name2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCC(=O)N1CCN(c2ccc3ncn(CC(=O)NCc4ccc(OC(F)(F)F)cc4)c(=O)c3c2)CC1
InChIInChI=1S/C24H24F3N5O4/c1-16(33)30-8-10-31(11-9-30)18-4-7-21-20(12-18)23(35)32(15-29-21)14-22(34)28-13-17-2-5-19(6-3-17)36-24(25,26)27/h2-7,12,15H,8-11,13-14H2,1H3,(H,28,34)
InChIKeyXJHZPQFZIBOBJC-UHFFFAOYSA-N
XLogP2.28
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (CID 122603690) is 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is CC(=O)N1CCN(c2ccc3ncn(CC(=O)NCc4ccc(OC(F)(F)F)cc4)c(=O)c3c2)CC1.
What is the InChIKey of 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is XJHZPQFZIBOBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-16(33)30-8-10-31(11-9-30)18-4-7-21-20(12-18)23(35)32(15-29-21)14-22(34)28-13-17-2-5-19(6-3-17)36-24(25,26)27/h2-7,12,15H,8-11,13-14H2,1H3,(H,28,34).
What are the key properties of 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 503.48 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 122603690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).