tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate

C23H25F6NO3S — CID 54250446

IUPACtert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1cccs1
InChIInChI=1S/C23H25F6NO3S/c1-21(2,3)33-20(31)30-8-4-6-17(19(30)18-7-5-9-34-18)32-13-14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h5,7,9-12,17,19H,4,6,8,13H2,1-3H3/t17-,19+/m1/s1
InChIKeyQWIZYCODXVLFRH-MJGOQNOKSA-N
MW509.51 g/mol
LogP7.44
Rot. Bonds4

About tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate

tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate (PubChem CID 54250446) has the molecular formula C23H25F6NO3S and a molecular weight of 509.51 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate
PubChem CID54250446
Molecular FormulaC23H25F6NO3S
Molecular Weight509.51 g/mol
Exact Mass509.15
IUPAC Nametert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1cccs1
InChIInChI=1S/C23H25F6NO3S/c1-21(2,3)33-20(31)30-8-4-6-17(19(30)18-7-5-9-34-18)32-13-14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h5,7,9-12,17,19H,4,6,8,13H2,1-3H3/t17-,19+/m1/s1
InChIKeyQWIZYCODXVLFRH-MJGOQNOKSA-N
XLogP7.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate with MolForge

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Related Compounds

1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-thiophen-2-ylethyl]piperazine
CID 44358247
Benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate
CID 134806872
benzyl (2R,3S)-4-methylene-2-(thiophen-2-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453127
Thiophen-2-yl-[3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
CID 46028938
(E)-3-(thiophen-2-yl)-1-(2-(4-(trifluoromethyl)phenyl)morpholino)prop-2-en-1-one
CID 56763873
(2R*,3R*)-3-((3,5-Bis(trifluoromethyl)phenyl)methyloxy)-2-phenyl-1-(2-thienylmethyl)piperidine
CID 9913858
Tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate
CID 19379397
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine
CID 23186942
(2R*,3R*)-3-((3,5-Bis(trifluoromethyl)phenyl)methyloxy)-2-phenyl-1-(2-thienoyl)piperidine
CID 53774065
3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109150
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109560
3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 66856266

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate (CID 54250446) is tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1cccs1.
What is the InChIKey of tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate?
The InChIKey is QWIZYCODXVLFRH-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H25F6NO3S/c1-21(2,3)33-20(31)30-8-4-6-17(19(30)18-7-5-9-34-18)32-13-14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h5,7,9-12,17,19H,4,6,8,13H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate?
tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate has a molecular weight of 509.51 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-thiophen-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 54250446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).