4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid

C27H26F3N3O4 — CID 72549542

IUPAC4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc2c(c1C)c(=O)n(CC1CCC(C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C27H26F3N3O4/c1-15-6-11-22-23(16(15)2)24(34)33(13-17-7-9-18(10-8-17)25(35)36)26(37)32(22)14-19-4-3-5-21(20(19)12-31)27(28,29)30/h3-6,11,17-18H,7-10,13-14H2,1-2H3,(H,35,36)
InChIKeyADXVPUDCPCBXPZ-UHFFFAOYSA-N
MW513.52 g/mol
LogP4.61
Rot. Bonds5

About 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 72549542) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID72549542
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc2c(c1C)c(=O)n(CC1CCC(C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C27H26F3N3O4/c1-15-6-11-22-23(16(15)2)24(34)33(13-17-7-9-18(10-8-17)25(35)36)26(37)32(22)14-19-4-3-5-21(20(19)12-31)27(28,29)30/h3-6,11,17-18H,7-10,13-14H2,1-2H3,(H,35,36)
InChIKeyADXVPUDCPCBXPZ-UHFFFAOYSA-N
XLogP4.61
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexanecarboxylic acid, 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1,4-dihydro-5-methyl-2,4-dioxo-3(2H)-quinazolinyl]methyl]-, trans-
CID 72549782
Cyclohexanecarboxylic acid, 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1,4-dihydro-2,4-dioxo-3(2H)-quinazolinyl]methyl]-, trans-
CID 72549316
4-[[5-Chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549539
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549540
Tnks1/2-IN-1
CID 72549541
6-[4-(Dimethylamino)phenyl]-2,4-dimethyl-8-(trifluoromethyl)benzo[f]quinazoline-1,3-dione
CID 178251380
2,4-Dimethyl-6-(4-methylphenyl)-8-(trifluoromethyl)benzo[f]quinazoline-1,3-dione
CID 178251386
4-(2,6-Difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid
CID 18444022
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
CID 72549781
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549783
4-[[6-Chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549784
Methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate
CID 90015367

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 72549542) is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is Cc1ccc2c(c1C)c(=O)n(CC1CCC(C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N.
What is the InChIKey of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ADXVPUDCPCBXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-15-6-11-22-23(16(15)2)24(34)33(13-17-7-9-18(10-8-17)25(35)36)26(37)32(22)14-19-4-3-5-21(20(19)12-31)27(28,29)30/h3-6,11,17-18H,7-10,13-14H2,1-2H3,(H,35,36).
What are the key properties of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 513.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 72549542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).