1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone

C23H20F4N4O2S — CID 41461729

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSc3nc(C(F)(F)F)nc4ccccc34)CC2)c(F)c1
InChIInChI=1S/C23H20F4N4O2S/c1-14(32)15-6-7-19(17(24)12-15)30-8-10-31(11-9-30)20(33)13-34-21-16-4-2-3-5-18(16)28-22(29-21)23(25,26)27/h2-7,12H,8-11,13H2,1H3
InChIKeyAVCCTGATGKYDGV-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.43
Rot. Bonds5

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone (PubChem CID 41461729) has the molecular formula C23H20F4N4O2S and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
PubChem CID41461729
Molecular FormulaC23H20F4N4O2S
Molecular Weight492.50 g/mol
Exact Mass492.12
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSc3nc(C(F)(F)F)nc4ccccc34)CC2)c(F)c1
InChIInChI=1S/C23H20F4N4O2S/c1-14(32)15-6-7-19(17(24)12-15)30-8-10-31(11-9-30)20(33)13-34-21-16-4-2-3-5-18(16)28-22(29-21)23(25,26)27/h2-7,12H,8-11,13H2,1H3
InChIKeyAVCCTGATGKYDGV-UHFFFAOYSA-N
XLogP4.43
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
CID 41221197
2-hydroxy-1-[4-[5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 176571669
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylethanone
CID 24585532
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41164619
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
CID 41461733
1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone
CID 56553992
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 41355245
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate
CID 41162681
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 46669876
[(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea
CID 41305117
(4S)-4-methyl-5-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41131552

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone (CID 41461729) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone is CC(=O)c1ccc(N2CCN(C(=O)CSc3nc(C(F)(F)F)nc4ccccc34)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone?
The InChIKey is AVCCTGATGKYDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2S/c1-14(32)15-6-7-19(17(24)12-15)30-8-10-31(11-9-30)20(33)13-34-21-16-4-2-3-5-18(16)28-22(29-21)23(25,26)27/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone has a molecular weight of 492.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone is sourced from PubChem (CID 41461729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).