methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate

C26H23F3N2O2 — CID 161305680

IUPACmethyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C(C)C)cc2)ncc1C(F)(F)F
InChIInChI=1S/C26H23F3N2O2/c1-17(2)19-10-8-18(9-11-19)14-24-30-16-22(26(27,28)29)23(31-24)13-12-20-6-4-5-7-21(20)15-25(32)33-3/h4-11,16-17H,14-15H2,1-3H3
InChIKeyOGDWSLXCAKWZAS-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.32
Rot. Bonds5

About methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate

methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate (PubChem CID 161305680) has the molecular formula C26H23F3N2O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate
PubChem CID161305680
Molecular FormulaC26H23F3N2O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Namemethyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C(C)C)cc2)ncc1C(F)(F)F
InChIInChI=1S/C26H23F3N2O2/c1-17(2)19-10-8-18(9-11-19)14-24-30-16-22(26(27,28)29)23(31-24)13-12-20-6-4-5-7-21(20)15-25(32)33-3/h4-11,16-17H,14-15H2,1-3H3
InChIKeyOGDWSLXCAKWZAS-UHFFFAOYSA-N
XLogP5.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate (CID 161305680) is methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate is COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C(C)C)cc2)ncc1C(F)(F)F.
What is the InChIKey of methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate?
The InChIKey is OGDWSLXCAKWZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O2/c1-17(2)19-10-8-18(9-11-19)14-24-30-16-22(26(27,28)29)23(31-24)13-12-20-6-4-5-7-21(20)15-25(32)33-3/h4-11,16-17H,14-15H2,1-3H3.
What are the key properties of methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate?
methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate has a molecular weight of 452.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate is sourced from PubChem (CID 161305680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).