methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate

C24H28F3N3O4 — CID 15294447

IUPACmethyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2ccn(-c3ccc(C4CCN(C(=O)C(F)(F)F)CC4)cc3)c2=O)CC1
InChIInChI=1S/C24H28F3N3O4/c1-34-21(31)18-4-8-20(9-5-18)30-15-14-29(23(30)33)19-6-2-16(3-7-19)17-10-12-28(13-11-17)22(32)24(25,26)27/h2-3,6-7,14-15,17-18,20H,4-5,8-13H2,1H3
InChIKeyGWKOYXLKAHOEBQ-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.81
Rot. Bonds4

About methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate

methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 15294447) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate
PubChem CID15294447
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Namemethyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2ccn(-c3ccc(C4CCN(C(=O)C(F)(F)F)CC4)cc3)c2=O)CC1
InChIInChI=1S/C24H28F3N3O4/c1-34-21(31)18-4-8-20(9-5-18)30-15-14-29(23(30)33)19-6-2-16(3-7-19)17-10-12-28(13-11-17)22(32)24(25,26)27/h2-3,6-7,14-15,17-18,20H,4-5,8-13H2,1H3
InChIKeyGWKOYXLKAHOEBQ-UHFFFAOYSA-N
XLogP3.81
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate (CID 15294447) is methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2ccn(-c3ccc(C4CCN(C(=O)C(F)(F)F)CC4)cc3)c2=O)CC1.
What is the InChIKey of methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is GWKOYXLKAHOEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-34-21(31)18-4-8-20(9-5-18)30-15-14-29(23(30)33)19-6-2-16(3-7-19)17-10-12-28(13-11-17)22(32)24(25,26)27/h2-3,6-7,14-15,17-18,20H,4-5,8-13H2,1H3.
What are the key properties of methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 15294447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).