methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate

C29H30F3NO3 — CID 10413540

IUPACmethyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate
SMILESCOC(=O)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30F3NO3/c1-36-26(34)28(22-9-4-2-5-10-22,23-11-6-3-7-12-23)17-20-33-18-15-27(35,16-19-33)24-13-8-14-25(21-24)29(30,31)32/h2-14,21,35H,15-20H2,1H3
InChIKeyKQVIWUMYUUQBQN-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.54
Rot. Bonds7

About methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate

methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate (PubChem CID 10413540) has the molecular formula C29H30F3NO3 and a molecular weight of 497.56 g/mol. Its IUPAC name is methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate
PubChem CID10413540
Molecular FormulaC29H30F3NO3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Namemethyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate
SMILESCOC(=O)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30F3NO3/c1-36-26(34)28(22-9-4-2-5-10-22,23-11-6-3-7-12-23)17-20-33-18-15-27(35,16-19-33)24-13-8-14-25(21-24)29(30,31)32/h2-14,21,35H,15-20H2,1H3
InChIKeyKQVIWUMYUUQBQN-UHFFFAOYSA-N
XLogP5.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate?
The IUPAC name of methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate (CID 10413540) is methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate.
What is the SMILES notation for methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate?
The canonical SMILES for methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate is COC(=O)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate?
The InChIKey is KQVIWUMYUUQBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO3/c1-36-26(34)28(22-9-4-2-5-10-22,23-11-6-3-7-12-23)17-20-33-18-15-27(35,16-19-33)24-13-8-14-25(21-24)29(30,31)32/h2-14,21,35H,15-20H2,1H3.
What are the key properties of methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate?
methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate has a molecular weight of 497.56 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenylbutanoate is sourced from PubChem (CID 10413540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).