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

C26H27Cl2F3N4O6S — CID 122552763

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

[(3R)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]methyl-methylcarbamic acid (PubChem CID 122552763) has the molecular formula C26H27Cl2F3N4O6S and a molecular weight of 651.49 g/mol. Its IUPAC name is [(3R)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]methyl-methylcarbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]methyl-methylcarbamic acid
• PubChem CID: 122552763
• Molecular Formula: C26H27Cl2F3N4O6S
• Molecular Weight: 651.49 g/mol
• Exact Mass: 650.10
• IUPAC Name: [(3R)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]methyl-methylcarbamic acid
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CC[C@@H](CN(C)C(=O)O)C3)c(C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C26H27Cl2F3N4O6S/c1-3-42(40,41)20-5-4-16(27)8-15(20)12-35-23(36)17-9-19(26(29,30)31)18(21(28)22(17)32-24(35)37)13-34-7-6-14(11-34)10-33(2)25(38)39/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,32,37)(H,38,39)/t14-/m0/s1
• InChIKey: OXLLLBHBZHHABO-AWEZNQCLSA-N
• XLogP: 4.29
• TPSA: 132.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.49
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]methyl-methylcarbamic acid (CID 122552763) is [(3R)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]methyl-methylcarbamic acid.

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

The canonical SMILES for [(3R)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]methyl-methylcarbamic acid is CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CC[C@@H](CN(C)C(=O)O)C3)c(C(F)(F)F)cc2c1=O.

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

The InChIKey is OXLLLBHBZHHABO-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H27Cl2F3N4O6S/c1-3-42(40,41)20-5-4-16(27)8-15(20)12-35-23(36)17-9-19(26(29,30)31)18(21(28)22(17)32-24(35)37)13-34-7-6-14(11-34)10-33(2)25(38)39/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,32,37)(H,38,39)/t14-/m0/s1.

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

[(3R)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]methyl-methylcarbamic acid has a molecular weight of 651.49 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 122552763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).