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

C26H26F4N2O4 — CID 90023614

IUPAC4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cccc2c1c(=O)n(CC1CCC(C)(C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C26H26F4N2O4/c1-15-5-3-8-19-20(15)22(33)32(13-16-9-11-25(2,12-10-16)23(34)35)24(36)31(19)14-17-6-4-7-18(21(17)27)26(28,29)30/h3-8,16H,9-14H2,1-2H3,(H,34,35)
InChIKeyWBCAMLSUXAGROR-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.96
Rot. Bonds5

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

4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 90023614) has the molecular formula C26H26F4N2O4 and a molecular weight of 506.50 g/mol. Its IUPAC name is 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID90023614
Molecular FormulaC26H26F4N2O4
Molecular Weight506.50 g/mol
Exact Mass506.18
IUPAC Name4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cccc2c1c(=O)n(CC1CCC(C)(C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C26H26F4N2O4/c1-15-5-3-8-19-20(15)22(33)32(13-16-9-11-25(2,12-10-16)23(34)35)24(36)31(19)14-17-6-4-7-18(21(17)27)26(28,29)30/h3-8,16H,9-14H2,1-2H3,(H,34,35)
InChIKeyWBCAMLSUXAGROR-UHFFFAOYSA-N
XLogP4.96
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid (CID 90023614) is 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid is Cc1cccc2c1c(=O)n(CC1CCC(C)(C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is WBCAMLSUXAGROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N2O4/c1-15-5-3-8-19-20(15)22(33)32(13-16-9-11-25(2,12-10-16)23(34)35)24(36)31(19)14-17-6-4-7-18(21(17)27)26(28,29)30/h3-8,16H,9-14H2,1-2H3,(H,34,35).
What are the key properties of 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?
4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 506.50 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 90023614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).