2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid

C25H23ClF3N3O3 — CID 90024856

IUPAC2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(CN2C(=O)N(CC3CCCCC3C(=O)O)Cc3cc(Cl)ccc32)cccc1C(F)(F)F
InChIInChI=1S/C25H23ClF3N3O3/c26-18-8-9-22-17(10-18)13-31(12-15-4-1-2-6-19(15)23(33)34)24(35)32(22)14-16-5-3-7-21(20(16)11-30)25(27,28)29/h3,5,7-10,15,19H,1-2,4,6,12-14H2,(H,33,34)
InChIKeyCYALVFRZLZNRNW-UHFFFAOYSA-N
MW505.92 g/mol
LogP6.06
Rot. Bonds5

About 2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid

2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 90024856) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is 2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID90024856
Molecular FormulaC25H23ClF3N3O3
Molecular Weight505.92 g/mol
Exact Mass505.14
IUPAC Name2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(CN2C(=O)N(CC3CCCCC3C(=O)O)Cc3cc(Cl)ccc32)cccc1C(F)(F)F
InChIInChI=1S/C25H23ClF3N3O3/c26-18-8-9-22-17(10-18)13-31(12-15-4-1-2-6-19(15)23(33)34)24(35)32(22)14-16-5-3-7-21(20(16)11-30)25(27,28)29/h3,5,7-10,15,19H,1-2,4,6,12-14H2,(H,33,34)
InChIKeyCYALVFRZLZNRNW-UHFFFAOYSA-N
XLogP6.06
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 90024856) is 2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is N#Cc1c(CN2C(=O)N(CC3CCCCC3C(=O)O)Cc3cc(Cl)ccc32)cccc1C(F)(F)F.
What is the InChIKey of 2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CYALVFRZLZNRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3/c26-18-8-9-22-17(10-18)13-31(12-15-4-1-2-6-19(15)23(33)34)24(35)32(22)14-16-5-3-7-21(20(16)11-30)25(27,28)29/h3,5,7-10,15,19H,1-2,4,6,12-14H2,(H,33,34).
What are the key properties of 2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 505.92 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90024856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).