(2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine

C25H25F3N8O — CID 57171522

IUPAC(2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
SMILESCc1nnnn1-c1cc(CO[C@H]2CCCN(CC#CCN=[N+]=[N-])C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N8O/c1-18-31-33-34-36(18)22-15-19(14-21(16-22)25(26,27)28)17-37-23-10-7-13-35(12-6-5-11-30-32-29)24(23)20-8-3-2-4-9-20/h2-4,8-9,14-16,23-24H,7,10-13,17H2,1H3/t23-,24?/m0/s1
InChIKeyLCPQDKAQVWUWPZ-UXMRNZNESA-N
MW510.52 g/mol
LogP5.03
Rot. Bonds7

About (2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine

(2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine (PubChem CID 57171522) has the molecular formula C25H25F3N8O and a molecular weight of 510.52 g/mol. Its IUPAC name is (2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine.

Molecular Properties

Compound Name(2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
PubChem CID57171522
Molecular FormulaC25H25F3N8O
Molecular Weight510.52 g/mol
Exact Mass510.21
IUPAC Name(2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
SMILESCc1nnnn1-c1cc(CO[C@H]2CCCN(CC#CCN=[N+]=[N-])C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N8O/c1-18-31-33-34-36(18)22-15-19(14-21(16-22)25(26,27)28)17-37-23-10-7-13-35(12-6-5-11-30-32-29)24(23)20-8-3-2-4-9-20/h2-4,8-9,14-16,23-24H,7,10-13,17H2,1H3/t23-,24?/m0/s1
InChIKeyLCPQDKAQVWUWPZ-UXMRNZNESA-N
XLogP5.03
TPSA104.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The IUPAC name of (2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine (CID 57171522) is (2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine.
What is the SMILES notation for (2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The canonical SMILES for (2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine is Cc1nnnn1-c1cc(CO[C@H]2CCCN(CC#CCN=[N+]=[N-])C2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The InChIKey is LCPQDKAQVWUWPZ-UXMRNZNESA-N. The full InChI is InChI=1S/C25H25F3N8O/c1-18-31-33-34-36(18)22-15-19(14-21(16-22)25(26,27)28)17-37-23-10-7-13-35(12-6-5-11-30-32-29)24(23)20-8-3-2-4-9-20/h2-4,8-9,14-16,23-24H,7,10-13,17H2,1H3/t23-,24?/m0/s1.
What are the key properties of (2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
(2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine has a molecular weight of 510.52 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(4-azidobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine is sourced from PubChem (CID 57171522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).