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

C25H32ClF3N4O3 — CID 155818427

IUPAC2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)N1CCC(C2CCC3NCN(CC(=O)NCc4ccc(Cl)c(C(F)(F)F)c4)C(=O)C3C2)CC1
InChIInChI=1S/C25H32ClF3N4O3/c1-15(34)32-8-6-17(7-9-32)18-3-5-22-19(11-18)24(36)33(14-31-22)13-23(35)30-12-16-2-4-21(26)20(10-16)25(27,28)29/h2,4,10,17-19,22,31H,3,5-9,11-14H2,1H3,(H,30,35)
InChIKeyVRQWRSORNPVQAT-UHFFFAOYSA-N
MW529.00 g/mol
LogP3.41
Rot. Bonds5

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

2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 155818427) has the molecular formula C25H32ClF3N4O3 and a molecular weight of 529.00 g/mol. Its IUPAC name is 2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID155818427
Molecular FormulaC25H32ClF3N4O3
Molecular Weight529.00 g/mol
Exact Mass528.21
IUPAC Name2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)N1CCC(C2CCC3NCN(CC(=O)NCc4ccc(Cl)c(C(F)(F)F)c4)C(=O)C3C2)CC1
InChIInChI=1S/C25H32ClF3N4O3/c1-15(34)32-8-6-17(7-9-32)18-3-5-22-19(11-18)24(36)33(14-31-22)13-23(35)30-12-16-2-4-21(26)20(10-16)25(27,28)29/h2,4,10,17-19,22,31H,3,5-9,11-14H2,1H3,(H,30,35)
InChIKeyVRQWRSORNPVQAT-UHFFFAOYSA-N
XLogP3.41
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.00
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 155818270
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-cyano-3-fluorophenyl)methyl]acetamide
CID 155818288
2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 155818326
2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 155818357
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(2-chloro-4-cyanophenyl)methyl]acetamide
CID 155818289
N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide
CID 155818420
N-[(4-chlorophenyl)methyl]-2-[4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 108998273
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 91888369
1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97449081
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea
CID 147285009
N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
CID 108945335
2-amino-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxypropanamide
CID 70925766

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide (CID 155818427) is 2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide is CC(=O)N1CCC(C2CCC3NCN(CC(=O)NCc4ccc(Cl)c(C(F)(F)F)c4)C(=O)C3C2)CC1.
What is the InChIKey of 2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is VRQWRSORNPVQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF3N4O3/c1-15(34)32-8-6-17(7-9-32)18-3-5-22-19(11-18)24(36)33(14-31-22)13-23(35)30-12-16-2-4-21(26)20(10-16)25(27,28)29/h2,4,10,17-19,22,31H,3,5-9,11-14H2,1H3,(H,30,35).
What are the key properties of 2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 529.00 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 155818427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).