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

C26H23F4N3O4 — CID 72549541

IUPAC4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(F)ccc2c1c(=O)n(CC1CCC(C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C26H23F4N3O4/c1-14-20(27)9-10-21-22(14)23(34)33(12-15-5-7-16(8-6-15)24(35)36)25(37)32(21)13-17-3-2-4-19(18(17)11-31)26(28,29)30/h2-4,9-10,15-16H,5-8,12-13H2,1H3,(H,35,36)
InChIKeyUEPQJCJZMGAYPN-UHFFFAOYSA-N
MW517.48 g/mol
LogP4.44
Rot. Bonds5

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

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 72549541) has the molecular formula C26H23F4N3O4 and a molecular weight of 517.48 g/mol. Its IUPAC name is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID72549541
Molecular FormulaC26H23F4N3O4
Molecular Weight517.48 g/mol
Exact Mass517.16
IUPAC Name4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(F)ccc2c1c(=O)n(CC1CCC(C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C26H23F4N3O4/c1-14-20(27)9-10-21-22(14)23(34)33(12-15-5-7-16(8-6-15)24(35)36)25(37)32(21)13-17-3-2-4-19(18(17)11-31)26(28,29)30/h2-4,9-10,15-16H,5-8,12-13H2,1H3,(H,35,36)
InChIKeyUEPQJCJZMGAYPN-UHFFFAOYSA-N
XLogP4.44
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 72549541) is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-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]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is Cc1c(F)ccc2c1c(=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]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UEPQJCJZMGAYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O4/c1-14-20(27)9-10-21-22(14)23(34)33(12-15-5-7-16(8-6-15)24(35)36)25(37)32(21)13-17-3-2-4-19(18(17)11-31)26(28,29)30/h2-4,9-10,15-16H,5-8,12-13H2,1H3,(H,35,36).
What are the key properties of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 517.48 g/mol, XLogP of 4.44, 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]-6-fluoro-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 72549541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).