2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide

C23H31F3N6O3 — CID 155818276

IUPAC2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
SMILESCC(=O)N1CCN(C2CCC3NCN(CC(=O)NCc4ccc(C(F)(F)F)nc4)C(=O)C3C2)CC1
InChIInChI=1S/C23H31F3N6O3/c1-15(33)30-6-8-31(9-7-30)17-3-4-19-18(10-17)22(35)32(14-29-19)13-21(34)28-12-16-2-5-20(27-11-16)23(24,25)26/h2,5,11,17-19,29H,3-4,6-10,12-14H2,1H3,(H,28,34)
InChIKeyXGWIXUYEYOHRFC-UHFFFAOYSA-N
MW496.53 g/mol
LogP0.81
Rot. Bonds5

About 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide

2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide (PubChem CID 155818276) has the molecular formula C23H31F3N6O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
PubChem CID155818276
Molecular FormulaC23H31F3N6O3
Molecular Weight496.53 g/mol
Exact Mass496.24
IUPAC Name2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
SMILESCC(=O)N1CCN(C2CCC3NCN(CC(=O)NCc4ccc(C(F)(F)F)nc4)C(=O)C3C2)CC1
InChIInChI=1S/C23H31F3N6O3/c1-15(33)30-6-8-31(9-7-30)17-3-4-19-18(10-17)22(35)32(14-29-19)13-21(34)28-12-16-2-5-20(27-11-16)23(24,25)26/h2,5,11,17-19,29H,3-4,6-10,12-14H2,1H3,(H,28,34)
InChIKeyXGWIXUYEYOHRFC-UHFFFAOYSA-N
XLogP0.81
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide (CID 155818276) is 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide is CC(=O)N1CCN(C2CCC3NCN(CC(=O)NCc4ccc(C(F)(F)F)nc4)C(=O)C3C2)CC1.
What is the InChIKey of 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The InChIKey is XGWIXUYEYOHRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6O3/c1-15(33)30-6-8-31(9-7-30)17-3-4-19-18(10-17)22(35)32(14-29-19)13-21(34)28-12-16-2-5-20(27-11-16)23(24,25)26/h2,5,11,17-19,29H,3-4,6-10,12-14H2,1H3,(H,28,34).
What are the key properties of 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide has a molecular weight of 496.53 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 155818276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).