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

C25H22F3N3O4 — CID 72549316

IUPAC4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(Cn2c(=O)n(CC3CCC(C(=O)O)CC3)c(=O)c3ccccc32)cccc1C(F)(F)F
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)20-6-3-4-17(19(20)12-29)14-30-21-7-2-1-5-18(21)22(32)31(24(30)35)13-15-8-10-16(11-9-15)23(33)34/h1-7,15-16H,8-11,13-14H2,(H,33,34)
InChIKeyWSTUZGSSQNKRSR-UHFFFAOYSA-N
MW485.46 g/mol
LogP3.99
Rot. Bonds5

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

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 72549316) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID72549316
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(Cn2c(=O)n(CC3CCC(C(=O)O)CC3)c(=O)c3ccccc32)cccc1C(F)(F)F
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)20-6-3-4-17(19(20)12-29)14-30-21-7-2-1-5-18(21)22(32)31(24(30)35)13-15-8-10-16(11-9-15)23(33)34/h1-7,15-16H,8-11,13-14H2,(H,33,34)
InChIKeyWSTUZGSSQNKRSR-UHFFFAOYSA-N
XLogP3.99
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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
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
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549542
1-[(2-Phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)quinazoline-2,4-dione;2,2,2-trifluoroacetic acid
CID 71461769
9-(2,4-Dioxo-1-phenylquinazolin-3-yl)nonanoic acid
CID 10453240
2-[4-[(3-Benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid
CID 45272663
2-[(3-benzyl-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]benzonitrile
CID 6621408
4-{[({4-[(2-hydroxy-4-oxoquinazolin-3(4H)-yl)methyl]cyclohexyl}carbonyl)amino]methyl}cyclohexanecarboxylic acid
CID 1954450
4-(2,6-Difluorophenyl)-2-[[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]methyl]-4-oxobutanoic acid
CID 18444022
[5-(3,5-Bis-trifluoromethyl-benzoyl)-5,6-dihydro-phenanthridin-6-yl]-acetic acid
CID 23118682

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 72549316) is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is N#Cc1c(Cn2c(=O)n(CC3CCC(C(=O)O)CC3)c(=O)c3ccccc32)cccc1C(F)(F)F.
What is the InChIKey of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WSTUZGSSQNKRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c26-25(27,28)20-6-3-4-17(19(20)12-29)14-30-21-7-2-1-5-18(21)22(32)31(24(30)35)13-15-8-10-16(11-9-15)23(33)34/h1-7,15-16H,8-11,13-14H2,(H,33,34).
What are the key properties of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 485.46 g/mol, XLogP of 3.99, 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]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 72549316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).