ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C26H32F3NO3 — CID 42462685

IUPACethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN([C@H](C)CCc2ccc(O)cc2)CC1
InChIInChI=1S/C26H32F3NO3/c1-3-33-24(32)25(18-21-5-4-6-22(17-21)26(27,28)29)13-15-30(16-14-25)19(2)7-8-20-9-11-23(31)12-10-20/h4-6,9-12,17,19,31H,3,7-8,13-16,18H2,1-2H3/t19-/m1/s1
InChIKeyJZICHFGCCLYAKA-LJQANCHMSA-N
MW463.54 g/mol
LogP5.62
Rot. Bonds8

About ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 42462685) has the molecular formula C26H32F3NO3 and a molecular weight of 463.54 g/mol. Its IUPAC name is ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID42462685
Molecular FormulaC26H32F3NO3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Nameethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN([C@H](C)CCc2ccc(O)cc2)CC1
InChIInChI=1S/C26H32F3NO3/c1-3-33-24(32)25(18-21-5-4-6-22(17-21)26(27,28)29)13-15-30(16-14-25)19(2)7-8-20-9-11-23(31)12-10-20/h4-6,9-12,17,19,31H,3,7-8,13-16,18H2,1-2H3/t19-/m1/s1
InChIKeyJZICHFGCCLYAKA-LJQANCHMSA-N
XLogP5.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 25452008
4-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenol
CID 30983391
ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 25446091
ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 26404168
1-(4-phenylbutan-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2846572
ethyl 1-[(2-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 25455542
1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 23027904
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 1-[[4-[4-[3-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]methyl]cyclopropane-1-carboxylate
CID 67523643
ethyl 4-(2-phenylethyl)-1-[(2S)-1-pyridin-3-ylpropan-2-yl]piperidine-4-carboxylate
CID 31134180
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825
ethyl 1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopropane-1-carboxylate
CID 142527026

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 42462685) is ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN([C@H](C)CCc2ccc(O)cc2)CC1.
What is the InChIKey of ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is JZICHFGCCLYAKA-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32F3NO3/c1-3-33-24(32)25(18-21-5-4-6-22(17-21)26(27,28)29)13-15-30(16-14-25)19(2)7-8-20-9-11-23(31)12-10-20/h4-6,9-12,17,19,31H,3,7-8,13-16,18H2,1-2H3/t19-/m1/s1.
What are the key properties of ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42462685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).