methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate

C22H24F3NO3 — CID 154930264

IUPACmethyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)=CC(c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)C1
InChIInChI=1S/C22H24F3NO3/c1-14-11-18(13-19(12-14)20(27)29-2)16-5-3-15(4-6-16)17-7-9-26(10-8-17)21(28)22(23,24)25/h3-6,11-12,17-18H,7-10,13H2,1-2H3
InChIKeyABPQHICOQPAWEV-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.49
Rot. Bonds3

About methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate

methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 154930264) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate
PubChem CID154930264
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Namemethyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)=CC(c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)C1
InChIInChI=1S/C22H24F3NO3/c1-14-11-18(13-19(12-14)20(27)29-2)16-5-3-15(4-6-16)17-7-9-26(10-8-17)21(28)22(23,24)25/h3-6,11-12,17-18H,7-10,13H2,1-2H3
InChIKeyABPQHICOQPAWEV-UHFFFAOYSA-N
XLogP4.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate (CID 154930264) is methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC(C)=CC(c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)C1.
What is the InChIKey of methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ABPQHICOQPAWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-14-11-18(13-19(12-14)20(27)29-2)16-5-3-15(4-6-16)17-7-9-26(10-8-17)21(28)22(23,24)25/h3-6,11-12,17-18H,7-10,13H2,1-2H3.
What are the key properties of methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate?
methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 154930264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).