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

C27H28F4N2O4 — CID 90015367

IUPACmethyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(Cn2c(=O)c3c(C)cccc3n(Cc3cccc(C(F)(F)F)c3F)c2=O)CC1
InChIInChI=1S/C27H28F4N2O4/c1-16-6-4-9-20-21(16)23(34)33(14-17-10-12-26(2,13-11-17)24(35)37-3)25(36)32(20)15-18-7-5-8-19(22(18)28)27(29,30)31/h4-9,17H,10-15H2,1-3H3
InChIKeyOIIOZFRPZXEYEH-UHFFFAOYSA-N
MW520.52 g/mol
LogP5.05
Rot. Bonds5

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

methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate (PubChem CID 90015367) has the molecular formula C27H28F4N2O4 and a molecular weight of 520.52 g/mol. Its IUPAC name is methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate
PubChem CID90015367
Molecular FormulaC27H28F4N2O4
Molecular Weight520.52 g/mol
Exact Mass520.20
IUPAC Namemethyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(Cn2c(=O)c3c(C)cccc3n(Cc3cccc(C(F)(F)F)c3F)c2=O)CC1
InChIInChI=1S/C27H28F4N2O4/c1-16-6-4-9-20-21(16)23(34)33(14-17-10-12-26(2,13-11-17)24(35)37-3)25(36)32(20)15-18-7-5-8-19(22(18)28)27(29,30)31/h4-9,17H,10-15H2,1-3H3
InChIKeyOIIOZFRPZXEYEH-UHFFFAOYSA-N
XLogP5.05
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Cyclohexanecarboxylic acid, 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1,4-dihydro-5-methyl-2,4-dioxo-3(2H)-quinazolinyl]methyl]-, trans-
CID 72549782
Cyclohexanecarboxylic acid, 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1,4-dihydro-2,4-dioxo-3(2H)-quinazolinyl]methyl]-, trans-
CID 72549316
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549540
Tnks1/2-IN-1
CID 72549541
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549542
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 118857835
N-(3-methoxypropyl)-4-[[1-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 51051581
6-[4-(Dimethylamino)phenyl]-2,4-dimethyl-8-(trifluoromethyl)benzo[f]quinazoline-1,3-dione
CID 178251380
2,4-Dimethyl-6-(4-methylphenyl)-8-(trifluoromethyl)benzo[f]quinazoline-1,3-dione
CID 178251386
3-(3,5-Dimethylphenyl)-1-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 15995240
3-(3,5-Dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 16003915
5-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-1H-quinazoline-2,4-dione
CID 12044126

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate (CID 90015367) is methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate is COC(=O)C1(C)CCC(Cn2c(=O)c3c(C)cccc3n(Cc3cccc(C(F)(F)F)c3F)c2=O)CC1.
What is the InChIKey of methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate?
The InChIKey is OIIOZFRPZXEYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N2O4/c1-16-6-4-9-20-21(16)23(34)33(14-17-10-12-26(2,13-11-17)24(35)37-3)25(36)32(20)15-18-7-5-8-19(22(18)28)27(29,30)31/h4-9,17H,10-15H2,1-3H3.
What are the key properties of methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate?
methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 520.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 90015367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).