3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile

C24H23ClF3N5O3S — CID 122504869

IUPAC3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)cc1Cn1cnc2c(Cl)c(CN3CCNCC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C24H23ClF3N5O3S/c1-2-37(35,36)20-4-3-15(11-29)9-16(20)12-33-14-31-22-17(23(33)34)10-19(24(26,27)28)18(21(22)25)13-32-7-5-30-6-8-32/h3-4,9-10,14,30H,2,5-8,12-13H2,1H3
InChIKeyPTNCJSZHUYWUSP-UHFFFAOYSA-N
MW553.99 g/mol
LogP3.19
Rot. Bonds6

About 3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile

3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile (PubChem CID 122504869) has the molecular formula C24H23ClF3N5O3S and a molecular weight of 553.99 g/mol. Its IUPAC name is 3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile.

Molecular Properties

Compound Name3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile
PubChem CID122504869
Molecular FormulaC24H23ClF3N5O3S
Molecular Weight553.99 g/mol
Exact Mass553.12
IUPAC Name3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)cc1Cn1cnc2c(Cl)c(CN3CCNCC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C24H23ClF3N5O3S/c1-2-37(35,36)20-4-3-15(11-29)9-16(20)12-33-14-31-22-17(23(33)34)10-19(24(26,27)28)18(21(22)25)13-32-7-5-30-6-8-32/h3-4,9-10,14,30H,2,5-8,12-13H2,1H3
InChIKeyPTNCJSZHUYWUSP-UHFFFAOYSA-N
XLogP3.19
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.99
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122505068
7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122504859
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122505122
2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide
CID 118042955
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
(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide
CID 122505205
tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
CID 122504982
(2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide
CID 147778428
8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042778
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 118042969
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 118042988
2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile
CID 148666748

Frequently Asked Questions

What is the IUPAC name of 3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile?
The IUPAC name of 3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile (CID 122504869) is 3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile.
What is the SMILES notation for 3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile?
The canonical SMILES for 3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile is CCS(=O)(=O)c1ccc(C#N)cc1Cn1cnc2c(Cl)c(CN3CCNCC3)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile?
The InChIKey is PTNCJSZHUYWUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3S/c1-2-37(35,36)20-4-3-15(11-29)9-16(20)12-33-14-31-22-17(23(33)34)10-19(24(26,27)28)18(21(22)25)13-32-7-5-30-6-8-32/h3-4,9-10,14,30H,2,5-8,12-13H2,1H3.
What are the key properties of 3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile?
3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile has a molecular weight of 553.99 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile is sourced from PubChem (CID 122504869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).