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

C26H23ClF3N3O4 — CID 90023803

IUPACmethyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cn2c(=O)c3c(Cl)cccc3n(Cc3cccc(C(F)(F)F)c3C#N)c2=O)CC1
InChIInChI=1S/C26H23ClF3N3O4/c1-37-24(35)16-10-8-15(9-11-16)13-33-23(34)22-20(27)6-3-7-21(22)32(25(33)36)14-17-4-2-5-19(18(17)12-31)26(28,29)30/h2-7,15-16H,8-11,13-14H2,1H3
InChIKeyHRVHRQUYHYUEDB-UHFFFAOYSA-N
MW533.93 g/mol
LogP4.73
Rot. Bonds5

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

methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 90023803) has the molecular formula C26H23ClF3N3O4 and a molecular weight of 533.93 g/mol. Its IUPAC name is methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate
PubChem CID90023803
Molecular FormulaC26H23ClF3N3O4
Molecular Weight533.93 g/mol
Exact Mass533.13
IUPAC Namemethyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cn2c(=O)c3c(Cl)cccc3n(Cc3cccc(C(F)(F)F)c3C#N)c2=O)CC1
InChIInChI=1S/C26H23ClF3N3O4/c1-37-24(35)16-10-8-15(9-11-16)13-33-23(34)22-20(27)6-3-7-21(22)32(25(33)36)14-17-4-2-5-19(18(17)12-31)26(28,29)30/h2-7,15-16H,8-11,13-14H2,1H3
InChIKeyHRVHRQUYHYUEDB-UHFFFAOYSA-N
XLogP4.73
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.93
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate (CID 90023803) is methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(Cn2c(=O)c3c(Cl)cccc3n(Cc3cccc(C(F)(F)F)c3C#N)c2=O)CC1.
What is the InChIKey of methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is HRVHRQUYHYUEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O4/c1-37-24(35)16-10-8-15(9-11-16)13-33-23(34)22-20(27)6-3-7-21(22)32(25(33)36)14-17-4-2-5-19(18(17)12-31)26(28,29)30/h2-7,15-16H,8-11,13-14H2,1H3.
What are the key properties of methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate?
methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 533.93 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90023803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).