tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate

C26H30F3N5O3 — CID 57127052

IUPACtert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
SMILESCc1nnnn1-c1cc(CO[C@H]2CCCN(C(=O)OC(C)(C)C)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F3N5O3/c1-17-30-31-32-34(17)21-14-18(13-20(15-21)26(27,28)29)16-36-22-11-8-12-33(24(35)37-25(2,3)4)23(22)19-9-6-5-7-10-19/h5-7,9-10,13-15,22-23H,8,11-12,16H2,1-4H3/t22-,23?/m0/s1
InChIKeyTUJBHHNTDMOLAE-NQCNTLBGSA-N
MW517.55 g/mol
LogP5.65
Rot. Bonds5

About tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate (PubChem CID 57127052) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
PubChem CID57127052
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Nametert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
SMILESCc1nnnn1-c1cc(CO[C@H]2CCCN(C(=O)OC(C)(C)C)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F3N5O3/c1-17-30-31-32-34(17)21-14-18(13-20(15-21)26(27,28)29)16-36-22-11-8-12-33(24(35)37-25(2,3)4)23(22)19-9-6-5-7-10-19/h5-7,9-10,13-15,22-23H,8,11-12,16H2,1-4H3/t22-,23?/m0/s1
InChIKeyTUJBHHNTDMOLAE-NQCNTLBGSA-N
XLogP5.65
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 57123707
CID 57123707
CID 57171522
CID 57171522
CID 57880413
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CID 58993687
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CID 58993691
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CID 59049946
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CID 67633502

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate (CID 57127052) is tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate is Cc1nnnn1-c1cc(CO[C@H]2CCCN(C(=O)OC(C)(C)C)C2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate?
The InChIKey is TUJBHHNTDMOLAE-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-17-30-31-32-34(17)21-14-18(13-20(15-21)26(27,28)29)16-36-22-11-8-12-33(24(35)37-25(2,3)4)23(22)19-9-6-5-7-10-19/h5-7,9-10,13-15,22-23H,8,11-12,16H2,1-4H3/t22-,23?/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate has a molecular weight of 517.55 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 57127052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).