tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate

C32H39BF6N2O5 — CID 171845195

IUPACtert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCN(c1c(/C=C(\F)B2OC(C)(C)C(C)(C)O2)ccc(Oc2ccccc2F)c1C(F)(F)F)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C32H39BF6N2O5/c1-29(2,3)44-28(42)41-16-15-22(21(35)18-41)40(8)27-19(17-25(36)33-45-30(4,5)31(6,7)46-33)13-14-24(26(27)32(37,38)39)43-23-12-10-9-11-20(23)34/h9-14,17,21-22H,15-16,18H2,1-8H3/b25-17-/t21-,22+/m1/s1
InChIKeyKLGWZNWEOBIMPE-RIFXGYEJSA-N
MW656.47 g/mol
LogP8.36
Rot. Bonds6

About tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate (PubChem CID 171845195) has the molecular formula C32H39BF6N2O5 and a molecular weight of 656.47 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate
PubChem CID171845195
Molecular FormulaC32H39BF6N2O5
Molecular Weight656.47 g/mol
Exact Mass656.29
IUPAC Nametert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCN(c1c(/C=C(\F)B2OC(C)(C)C(C)(C)O2)ccc(Oc2ccccc2F)c1C(F)(F)F)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C32H39BF6N2O5/c1-29(2,3)44-28(42)41-16-15-22(21(35)18-41)40(8)27-19(17-25(36)33-45-30(4,5)31(6,7)46-33)13-14-24(26(27)32(37,38)39)43-23-12-10-9-11-20(23)34/h9-14,17,21-22H,15-16,18H2,1-8H3/b25-17-/t21-,22+/m1/s1
InChIKeyKLGWZNWEOBIMPE-RIFXGYEJSA-N
XLogP8.36
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.47
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 171630026
tert-butyl 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 171845219
tert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]furan-2-yl]piperazine-1-carboxylate
CID 171111347
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
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CID 178043187
tert-butyl 3-fluoropiperidine-1-carboxylate;1-fluoro-2-methoxybenzene
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CID 145013337
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate
CID 162424692
tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171110226
tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate
CID 171110676
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CID 118159157

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate (CID 171845195) is tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate is CN(c1c(/C=C(\F)B2OC(C)(C)C(C)(C)O2)ccc(Oc2ccccc2F)c1C(F)(F)F)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F.
What is the InChIKey of tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The InChIKey is KLGWZNWEOBIMPE-RIFXGYEJSA-N. The full InChI is InChI=1S/C32H39BF6N2O5/c1-29(2,3)44-28(42)41-16-15-22(21(35)18-41)40(8)27-19(17-25(36)33-45-30(4,5)31(6,7)46-33)13-14-24(26(27)32(37,38)39)43-23-12-10-9-11-20(23)34/h9-14,17,21-22H,15-16,18H2,1-8H3/b25-17-/t21-,22+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate has a molecular weight of 656.47 g/mol, XLogP of 8.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-fluoro-4-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-N-methyl-2-(trifluoromethyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 171845195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).