8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C26H29ClF3N5O3S — CID 118042778

About 8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042778) has the molecular formula C26H29ClF3N5O3S and a molecular weight of 584.06 g/mol. Its IUPAC name is 8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
• PubChem CID: 118042778
• Molecular Formula: C26H29ClF3N5O3S
• Molecular Weight: 584.06 g/mol
• Exact Mass: 583.16
• IUPAC Name: 8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(CN3CCN(C4CNC4)CC3)cc(C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C26H29ClF3N5O3S/c1-2-39(37,38)23-4-3-20(27)10-17(23)15-35-16-32-24-18(9-19(26(28,29)30)11-22(24)25(35)36)14-33-5-7-34(8-6-33)21-12-31-13-21/h3-4,9-11,16,21,31H,2,5-8,12-15H2,1H3
• InChIKey: WVIHDGVXUHUGOK-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.06
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?

The IUPAC name of 8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 118042778) is 8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

What is the SMILES notation for 8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?

The canonical SMILES for 8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(CN3CCN(C4CNC4)CC3)cc(C(F)(F)F)cc2c1=O.

What is the InChIKey of 8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?

The InChIKey is WVIHDGVXUHUGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5O3S/c1-2-39(37,38)23-4-3-20(27)10-17(23)15-35-16-32-24-18(9-19(26(28,29)30)11-22(24)25(35)36)14-33-5-7-34(8-6-33)21-12-31-13-21/h3-4,9-11,16,21,31H,2,5-8,12-15H2,1H3.

What are the key properties of 8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?

8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 584.06 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).