tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

C26H28F7NO3 — CID 24752608

IUPACtert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H28F7NO3/c1-24(2,3)37-23(35)34-9-8-22(17-4-6-21(27)7-5-17)18(13-34)15-36-14-16-10-19(25(28,29)30)12-20(11-16)26(31,32)33/h4-7,10-12,18,22H,8-9,13-15H2,1-3H3/t18-,22-/m1/s1
InChIKeyUIJYNNOKOYPYIQ-XMSQKQJNSA-N
MW535.50 g/mol
LogP7.42
Rot. Bonds5

About tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 24752608) has the molecular formula C26H28F7NO3 and a molecular weight of 535.50 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID24752608
Molecular FormulaC26H28F7NO3
Molecular Weight535.50 g/mol
Exact Mass535.20
IUPAC Nametert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H28F7NO3/c1-24(2,3)37-23(35)34-9-8-22(17-4-6-21(27)7-5-17)18(13-34)15-36-14-16-10-19(25(28,29)30)12-20(11-16)26(31,32)33/h4-7,10-12,18,22H,8-9,13-15H2,1-3H3/t18-,22-/m1/s1
InChIKeyUIJYNNOKOYPYIQ-XMSQKQJNSA-N
XLogP7.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
tert-butyl (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine-1-carboxylate
CID 89380615
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile
CID 24752606
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87317763
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 16757297
tert-butyl 4-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 87763574
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 24752608) is tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is UIJYNNOKOYPYIQ-XMSQKQJNSA-N. The full InChI is InChI=1S/C26H28F7NO3/c1-24(2,3)37-23(35)34-9-8-22(17-4-6-21(27)7-5-17)18(13-34)15-36-14-16-10-19(25(28,29)30)12-20(11-16)26(31,32)33/h4-7,10-12,18,22H,8-9,13-15H2,1-3H3/t18-,22-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 535.50 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 24752608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).