tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate

C31H33F4NO3 — CID 69063838

IUPACtert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCc2cc(F)cc(C(F)(F)F)c2)[C@@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C31H33F4NO3/c1-30(2,3)39-29(37)36-15-14-27(38-20-21-16-24(31(33,34)35)18-25(32)17-21)26(19-36)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,16-18,26-28H,14-15,19-20H2,1-3H3/t26-,27+/m0/s1
InChIKeyKDCSLKICHHDGDF-RRPNLBNLSA-N
MW543.60 g/mol
LogP7.82
Rot. Bonds6

About tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate (PubChem CID 69063838) has the molecular formula C31H33F4NO3 and a molecular weight of 543.60 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
PubChem CID69063838
Molecular FormulaC31H33F4NO3
Molecular Weight543.60 g/mol
Exact Mass543.24
IUPAC Nametert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCc2cc(F)cc(C(F)(F)F)c2)[C@@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C31H33F4NO3/c1-30(2,3)39-29(37)36-15-14-27(38-20-21-16-24(31(33,34)35)18-25(32)17-21)26(19-36)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,16-18,26-28H,14-15,19-20H2,1-3H3/t26-,27+/m0/s1
InChIKeyKDCSLKICHHDGDF-RRPNLBNLSA-N
XLogP7.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 69061936
(3R,4S)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-N-methylpiperidine-1-carboxamide
CID 69057166
(3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-methylsulfonylpiperidine
CID 69057070
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87677358
[(3R,4S)-3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 86606821
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
[3-benzhydryl-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 69065664
tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate
CID 58808114
1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one
CID 69058843
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 24752608
tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 174214698
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate (CID 69063838) is tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OCc2cc(F)cc(C(F)(F)F)c2)[C@@H](C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
The InChIKey is KDCSLKICHHDGDF-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H33F4NO3/c1-30(2,3)39-29(37)36-15-14-27(38-20-21-16-24(31(33,34)35)18-25(32)17-21)26(19-36)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,16-18,26-28H,14-15,19-20H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate has a molecular weight of 543.60 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 69063838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).