4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid

C25H25ClF3N3O2 — CID 90015471

IUPAC4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(CN2CN(CC3CCC(C(=O)O)CC3)Cc3c(Cl)cccc32)cccc1C(F)(F)F
InChIInChI=1S/C25H25ClF3N3O2/c26-22-5-2-6-23-20(22)14-31(12-16-7-9-17(10-8-16)24(33)34)15-32(23)13-18-3-1-4-21(19(18)11-30)25(27,28)29/h1-6,16-17H,7-10,12-15H2,(H,33,34)
InChIKeyXAXHCOQPFQUZDZ-UHFFFAOYSA-N
MW491.94 g/mol
LogP5.90
Rot. Bonds5

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

4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 90015471) has the molecular formula C25H25ClF3N3O2 and a molecular weight of 491.94 g/mol. Its IUPAC name is 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID90015471
Molecular FormulaC25H25ClF3N3O2
Molecular Weight491.94 g/mol
Exact Mass491.16
IUPAC Name4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(CN2CN(CC3CCC(C(=O)O)CC3)Cc3c(Cl)cccc32)cccc1C(F)(F)F
InChIInChI=1S/C25H25ClF3N3O2/c26-22-5-2-6-23-20(22)14-31(12-16-7-9-17(10-8-16)24(33)34)15-32(23)13-18-3-1-4-21(19(18)11-30)25(27,28)29/h1-6,16-17H,7-10,12-15H2,(H,33,34)
InChIKeyXAXHCOQPFQUZDZ-UHFFFAOYSA-N
XLogP5.90
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-Chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549539
4-[[6-Chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549784
Methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate
CID 90023803
methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate
CID 90023814
2-[[5-Chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 90024778
2-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 90024856
3-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
CID 132168554

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 90015471) is 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is N#Cc1c(CN2CN(CC3CCC(C(=O)O)CC3)Cc3c(Cl)cccc32)cccc1C(F)(F)F.
What is the InChIKey of 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XAXHCOQPFQUZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O2/c26-22-5-2-6-23-20(22)14-31(12-16-7-9-17(10-8-16)24(33)34)15-32(23)13-18-3-1-4-21(19(18)11-30)25(27,28)29/h1-6,16-17H,7-10,12-15H2,(H,33,34).
What are the key properties of 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 491.94 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90015471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).