2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C31H30F4N4O2S — CID 3637227

IUPAC2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=C(CCCCCSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C31H30F4N4O2S/c32-25-12-4-6-14-27(25)37-16-18-38(19-17-37)28(40)15-2-1-7-20-42-30-36-26-13-5-3-11-24(26)29(41)39(30)23-10-8-9-22(21-23)31(33,34)35/h3-6,8-14,21H,1-2,7,15-20H2
InChIKeyHBCQNKQKBOIWNM-UHFFFAOYSA-N
MW598.67 g/mol
LogP6.54
Rot. Bonds9

About 2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 3637227) has the molecular formula C31H30F4N4O2S and a molecular weight of 598.67 g/mol. Its IUPAC name is 2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID3637227
Molecular FormulaC31H30F4N4O2S
Molecular Weight598.67 g/mol
Exact Mass598.20
IUPAC Name2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=C(CCCCCSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C31H30F4N4O2S/c32-25-12-4-6-14-27(25)37-16-18-38(19-17-37)28(40)15-2-1-7-20-42-30-36-26-13-5-3-11-24(26)29(41)39(30)23-10-8-9-22(21-23)31(33,34)35/h3-6,8-14,21H,1-2,7,15-20H2
InChIKeyHBCQNKQKBOIWNM-UHFFFAOYSA-N
XLogP6.54
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
2-[6-(4-acetylpiperazin-1-yl)-6-oxohexyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 42744062
3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734582
3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
CID 3904803
3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734653
3-(3-chlorophenyl)-2-[5-(2,6-dimethylmorpholin-4-yl)-5-oxopentyl]sulfanylquinazolin-4-one
CID 42734630
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 3412680
N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 8873760
4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2433644
2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 42735232

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 3637227) is 2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=C(CCCCCSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is HBCQNKQKBOIWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O2S/c32-25-12-4-6-14-27(25)37-16-18-38(19-17-37)28(40)15-2-1-7-20-42-30-36-26-13-5-3-11-24(26)29(41)39(30)23-10-8-9-22(21-23)31(33,34)35/h3-6,8-14,21H,1-2,7,15-20H2.
What are the key properties of 2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 598.67 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 3637227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).