methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate

C22H22F3NO3 — CID 159388662

IUPACmethyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccccc1CC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H22F3NO3/c1-29-21(28)18-8-3-2-6-16(18)14-20(27)26-12-10-15(11-13-26)17-7-4-5-9-19(17)22(23,24)25/h2-9,15H,10-14H2,1H3
InChIKeyWHVJJMYAQUJHQO-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.44
Rot. Bonds4

About methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate

methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate (PubChem CID 159388662) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate
PubChem CID159388662
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Namemethyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccccc1CC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H22F3NO3/c1-29-21(28)18-8-3-2-6-16(18)14-20(27)26-12-10-15(11-13-26)17-7-4-5-9-19(17)22(23,24)25/h2-9,15H,10-14H2,1H3
InChIKeyWHVJJMYAQUJHQO-UHFFFAOYSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylphenyl)-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 159142820
1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 136522526
2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 25138295
[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2728063
methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate
CID 97254802
methyl 2-[[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]benzoate
CID 118674807
methyl 2-(trifluoromethyl)benzoate
CID 2775578
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 124612859
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]ethanone
CID 158400377
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 72842618
methyl 2-[[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]amino]benzoate
CID 67434969
[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167637385

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate (CID 159388662) is methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate is COC(=O)c1ccccc1CC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate?
The InChIKey is WHVJJMYAQUJHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-29-21(28)18-8-3-2-6-16(18)14-20(27)26-12-10-15(11-13-26)17-7-4-5-9-19(17)22(23,24)25/h2-9,15H,10-14H2,1H3.
What are the key properties of methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate?
methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate has a molecular weight of 405.42 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 159388662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).