[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid

C24H23Cl2F3N4O6S — CID 122552789

About [1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid

[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 122552789) has the molecular formula C24H23Cl2F3N4O6S and a molecular weight of 623.44 g/mol. Its IUPAC name is [1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid
• PubChem CID: 122552789
• Molecular Formula: C24H23Cl2F3N4O6S
• Molecular Weight: 623.44 g/mol
• Exact Mass: 622.07
• IUPAC Name: [1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCC(NC(=O)O)C3)c(C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C24H23Cl2F3N4O6S/c1-2-40(38,39)18-4-3-13(25)7-12(18)9-33-21(34)15-8-17(24(27,28)29)16(19(26)20(15)31-22(33)35)11-32-6-5-14(10-32)30-23(36)37/h3-4,7-8,14,30H,2,5-6,9-11H2,1H3,(H,31,35)(H,36,37)
• InChIKey: VVFIQLGGRDUILB-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 141.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.44
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid?

The IUPAC name of [1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid (CID 122552789) is [1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid is CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCC(NC(=O)O)C3)c(C(F)(F)F)cc2c1=O.

What is the InChIKey of [1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid?

The InChIKey is VVFIQLGGRDUILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N4O6S/c1-2-40(38,39)18-4-3-13(25)7-12(18)9-33-21(34)15-8-17(24(27,28)29)16(19(26)20(15)31-22(33)35)11-32-6-5-14(10-32)30-23(36)37/h3-4,7-8,14,30H,2,5-6,9-11H2,1H3,(H,31,35)(H,36,37).

What are the key properties of [1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid?

[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 623.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 122552789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).