ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C26H28F3NO5 — CID 164533340

IUPACethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2ccc(C3(O)COC3)cc2)CC1
InChIInChI=1S/C26H28F3NO5/c1-2-35-23(32)24(15-18-3-7-21(8-4-18)26(27,28)29)11-13-30(14-12-24)22(31)19-5-9-20(10-6-19)25(33)16-34-17-25/h3-10,33H,2,11-17H2,1H3
InChIKeyMPDJACFXTMGPSS-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.95
Rot. Bonds6

About ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 164533340) has the molecular formula C26H28F3NO5 and a molecular weight of 491.51 g/mol. Its IUPAC name is ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID164533340
Molecular FormulaC26H28F3NO5
Molecular Weight491.51 g/mol
Exact Mass491.19
IUPAC Nameethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2ccc(C3(O)COC3)cc2)CC1
InChIInChI=1S/C26H28F3NO5/c1-2-35-23(32)24(15-18-3-7-21(8-4-18)26(27,28)29)11-13-30(14-12-24)22(31)19-5-9-20(10-6-19)25(33)16-34-17-25/h3-10,33H,2,11-17H2,1H3
InChIKeyMPDJACFXTMGPSS-UHFFFAOYSA-N
XLogP3.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533266
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]methanone
CID 164533430
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]methanone
CID 164533483
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84582397
[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
CID 156537893
[4-(3-hydroxyoxetan-3-yl)phenyl]-[3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 164533378
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
[4-(3-methoxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 156536891
[3-chloro-4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533293
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25291959
ethyl 4-[(4-methoxyphenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxylate
CID 24790280
[4-(4-ethylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113075921

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 164533340) is ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(C(F)(F)F)cc2)CCN(C(=O)c2ccc(C3(O)COC3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is MPDJACFXTMGPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO5/c1-2-35-23(32)24(15-18-3-7-21(8-4-18)26(27,28)29)11-13-30(14-12-24)22(31)19-5-9-20(10-6-19)25(33)16-34-17-25/h3-10,33H,2,11-17H2,1H3.
What are the key properties of ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 491.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 164533340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).