1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone

C26H22F4N4O2S — CID 1142141

IUPAC1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C26H22F4N4O2S/c27-18-6-3-5-17(14-18)24(36)34-12-10-33(11-13-34)21(35)15-37-25-31-22-19-7-2-1-4-16(19)8-9-20(22)23(32-25)26(28,29)30/h1-7,14H,8-13,15H2
InChIKeyTXHAFJXXEOINOX-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.48
Rot. Bonds4

About 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone

1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone (PubChem CID 1142141) has the molecular formula C26H22F4N4O2S and a molecular weight of 530.55 g/mol. Its IUPAC name is 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone
PubChem CID1142141
Molecular FormulaC26H22F4N4O2S
Molecular Weight530.55 g/mol
Exact Mass530.14
IUPAC Name1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C26H22F4N4O2S/c27-18-6-3-5-17(14-18)24(36)34-12-10-33(11-13-34)21(35)15-37-25-31-22-19-7-2-1-4-16(19)8-9-20(22)23(32-25)26(28,29)30/h1-7,14H,8-13,15H2
InChIKeyTXHAFJXXEOINOX-UHFFFAOYSA-N
XLogP4.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1141799
2-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546028
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3143992
N-[4-(3-nitro-5-phenoxyphenoxy)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3144007
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 36615315
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119710242
N-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 38480247
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125129968
1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42377671
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
(4-benzhydrylpiperazin-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
CID 1207960

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone (CID 1142141) is 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone is O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)N1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone?
The InChIKey is TXHAFJXXEOINOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O2S/c27-18-6-3-5-17(14-18)24(36)34-12-10-33(11-13-34)21(35)15-37-25-31-22-19-7-2-1-4-16(19)8-9-20(22)23(32-25)26(28,29)30/h1-7,14H,8-13,15H2.
What are the key properties of 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone?
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone has a molecular weight of 530.55 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1142141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).