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

C25H23ClF3N5O6S — CID 122552861

IUPAC4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(C#N)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCN(C(=O)O)CC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C25H23ClF3N5O6S/c1-2-41(39,40)19-4-3-14(11-30)9-15(19)12-34-22(35)16-10-18(25(27,28)29)17(20(26)21(16)31-23(34)36)13-32-5-7-33(8-6-32)24(37)38/h3-4,9-10H,2,5-8,12-13H2,1H3,(H,31,36)(H,37,38)
InChIKeyZOLMJGCBNDFPBK-UHFFFAOYSA-N
MW614.00 g/mol
LogP2.87
Rot. Bonds6

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

4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 122552861) has the molecular formula C25H23ClF3N5O6S and a molecular weight of 614.00 g/mol. Its IUPAC name is 4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
PubChem CID122552861
Molecular FormulaC25H23ClF3N5O6S
Molecular Weight614.00 g/mol
Exact Mass613.10
IUPAC Name4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(C#N)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCN(C(=O)O)CC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C25H23ClF3N5O6S/c1-2-41(39,40)19-4-3-14(11-30)9-15(19)12-34-22(35)16-10-18(25(27,28)29)17(20(26)21(16)31-23(34)36)13-32-5-7-33(8-6-32)24(37)38/h3-4,9-10H,2,5-8,12-13H2,1H3,(H,31,36)(H,37,38)
InChIKeyZOLMJGCBNDFPBK-UHFFFAOYSA-N
XLogP2.87
TPSA156.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.00
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid (CID 122552861) is 4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid is CCS(=O)(=O)c1ccc(C#N)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCN(C(=O)O)CC3)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of 4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is ZOLMJGCBNDFPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O6S/c1-2-41(39,40)19-4-3-14(11-30)9-15(19)12-34-22(35)16-10-18(25(27,28)29)17(20(26)21(16)31-23(34)36)13-32-5-7-33(8-6-32)24(37)38/h3-4,9-10H,2,5-8,12-13H2,1H3,(H,31,36)(H,37,38).
What are the key properties of 4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid?
4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 614.00 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-chloro-3-[(5-cyano-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122552861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).