methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C21H18BrF3N2O2 — CID 156502622

IUPACmethyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccc(Br)cc2)CCN(c2ccc(C(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C21H18BrF3N2O2/c1-29-19(28)20(15-2-5-17(22)6-3-15)8-10-27(11-9-20)18-7-4-16(21(23,24)25)12-14(18)13-26/h2-7,12H,8-11H2,1H3
InChIKeyFRMXIBFWXLHJIZ-UHFFFAOYSA-N
MW467.29 g/mol
LogP5.05
Rot. Bonds3

About methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 156502622) has the molecular formula C21H18BrF3N2O2 and a molecular weight of 467.29 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID156502622
Molecular FormulaC21H18BrF3N2O2
Molecular Weight467.29 g/mol
Exact Mass466.05
IUPAC Namemethyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccc(Br)cc2)CCN(c2ccc(C(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C21H18BrF3N2O2/c1-29-19(28)20(15-2-5-17(22)6-3-15)8-10-27(11-9-20)18-7-4-16(21(23,24)25)12-14(18)13-26/h2-7,12H,8-11H2,1H3
InChIKeyFRMXIBFWXLHJIZ-UHFFFAOYSA-N
XLogP5.05
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.29
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 156502622) is methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC(=O)C1(c2ccc(Br)cc2)CCN(c2ccc(C(F)(F)F)cc2C#N)CC1.
What is the InChIKey of methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is FRMXIBFWXLHJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N2O2/c1-29-19(28)20(15-2-5-17(22)6-3-15)8-10-27(11-9-20)18-7-4-16(21(23,24)25)12-14(18)13-26/h2-7,12H,8-11H2,1H3.
What are the key properties of methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 467.29 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 156502622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).