methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate

C26H25ClF3N3O3 — CID 90023814

IUPACmethyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN2Cc3cc(Cl)ccc3N(Cc3cccc(C(F)(F)F)c3C#N)C2=O)CC1
InChIInChI=1S/C26H25ClF3N3O3/c1-36-24(34)17-7-5-16(6-8-17)13-32-14-19-11-20(27)9-10-23(19)33(25(32)35)15-18-3-2-4-22(21(18)12-31)26(28,29)30/h2-4,9-11,16-17H,5-8,13-15H2,1H3
InChIKeyAINILJHURZXIQF-UHFFFAOYSA-N
MW519.95 g/mol
LogP6.15
Rot. Bonds5

About methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate

methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 90023814) has the molecular formula C26H25ClF3N3O3 and a molecular weight of 519.95 g/mol. Its IUPAC name is methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate
PubChem CID90023814
Molecular FormulaC26H25ClF3N3O3
Molecular Weight519.95 g/mol
Exact Mass519.15
IUPAC Namemethyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN2Cc3cc(Cl)ccc3N(Cc3cccc(C(F)(F)F)c3C#N)C2=O)CC1
InChIInChI=1S/C26H25ClF3N3O3/c1-36-24(34)17-7-5-16(6-8-17)13-32-14-19-11-20(27)9-10-23(19)33(25(32)35)15-18-3-2-4-22(21(18)12-31)26(28,29)30/h2-4,9-11,16-17H,5-8,13-15H2,1H3
InChIKeyAINILJHURZXIQF-UHFFFAOYSA-N
XLogP6.15
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate (CID 90023814) is methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CN2Cc3cc(Cl)ccc3N(Cc3cccc(C(F)(F)F)c3C#N)C2=O)CC1.
What is the InChIKey of methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is AINILJHURZXIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O3/c1-36-24(34)17-7-5-16(6-8-17)13-32-14-19-11-20(27)9-10-23(19)33(25(32)35)15-18-3-2-4-22(21(18)12-31)26(28,29)30/h2-4,9-11,16-17H,5-8,13-15H2,1H3.
What are the key properties of methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate?
methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 519.95 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4H-quinazolin-3-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90023814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).