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

C26H24F3N3O4 — CID 90023643

IUPAC2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc2c1c(=O)n(CC1CCCCC1C(=O)O)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C26H24F3N3O4/c1-15-6-4-11-21-22(15)23(33)32(14-16-7-2-3-9-18(16)24(34)35)25(36)31(21)13-17-8-5-10-20(19(17)12-30)26(27,28)29/h4-6,8,10-11,16,18H,2-3,7,9,13-14H2,1H3,(H,34,35)
InChIKeyGLGFXWSDFDGRRX-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.30
Rot. Bonds5

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

2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 90023643) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is 2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID90023643
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Name2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc2c1c(=O)n(CC1CCCCC1C(=O)O)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C26H24F3N3O4/c1-15-6-4-11-21-22(15)23(33)32(14-16-7-2-3-9-18(16)24(34)35)25(36)31(21)13-17-8-5-10-20(19(17)12-30)26(27,28)29/h4-6,8,10-11,16,18H,2-3,7,9,13-14H2,1H3,(H,34,35)
InChIKeyGLGFXWSDFDGRRX-UHFFFAOYSA-N
XLogP4.30
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 90023643) is 2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is Cc1cccc2c1c(=O)n(CC1CCCCC1C(=O)O)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GLGFXWSDFDGRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c1-15-6-4-11-21-22(15)23(33)32(14-16-7-2-3-9-18(16)24(34)35)25(36)31(21)13-17-8-5-10-20(19(17)12-30)26(27,28)29/h4-6,8,10-11,16,18H,2-3,7,9,13-14H2,1H3,(H,34,35).
What are the key properties of 2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 499.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90023643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).