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

C25H25ClF3N5O — CID 57123707

IUPAC(2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
SMILESCc1nnnn1-c1cc(CO[C@H]2CCCN(CC#CCCl)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25ClF3N5O/c1-18-30-31-32-34(18)22-15-19(14-21(16-22)25(27,28)29)17-35-23-10-7-13-33(12-6-5-11-26)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
InChIKeyHIKVKAWDQDTTQN-UXMRNZNESA-N
MW503.96 g/mol
LogP4.95
Rot. Bonds6

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

(2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine (PubChem CID 57123707) has the molecular formula C25H25ClF3N5O and a molecular weight of 503.96 g/mol. Its IUPAC name is (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine.

Molecular Properties

Compound Name(2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
PubChem CID57123707
Molecular FormulaC25H25ClF3N5O
Molecular Weight503.96 g/mol
Exact Mass503.17
IUPAC Name(2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
SMILESCc1nnnn1-c1cc(CO[C@H]2CCCN(CC#CCCl)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25ClF3N5O/c1-18-30-31-32-34(18)22-15-19(14-21(16-22)25(27,28)29)17-35-23-10-7-13-33(12-6-5-11-26)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
InChIKeyHIKVKAWDQDTTQN-UXMRNZNESA-N
XLogP4.95
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-4-((3-(trifluoromethyl)-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyloxy)methyl)piperidine
CID 24785445
4-((3-(5-Methyl-1H-tetrazol-1-yl)-5-(trifluoromethyl)benzyloxy)methyl)-4-phenylpiperidine
CID 58993452
N,N-dimethyl-1-[5-[[3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine
CID 18942161
2-Benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane
CID 21219127
[2S,3S]-1-[(5-(dimethylaminomethyl)-1H-[1,2,3]triazol-4-yl)methyl]-2-phenyl-3-[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenylmethoxy]piperidine
CID 9872408
(2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane
CID 18391368
Tert-butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
CID 18942152
1-(4-Chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
CID 18942154
[2S,3S]-1-tert-butoxycarbonyl-2-phenyl-3-[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenylmethoxy]piperidine
CID 57127052
[2S,3S]-1-(4-azidobut-2-yn-1-yl)-2-phenyl-3-[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenylmethoxy]piperidine
CID 57171522
tert-Butyl 4-((3-(5-methyl-1H-tetrazol-1-yl)-5-(trifluoromethyl)benzyloxy)methyl)-4-phenylpiperidine-1-carboxylate
CID 58993687
tert-Butyl 4-phenyl-4-((3-(trifluoromethyl)-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyloxy)methyl)piperidine-1-carboxylate
CID 58993691

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The IUPAC name of (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine (CID 57123707) is (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine.
What is the SMILES notation for (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The canonical SMILES for (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine is Cc1nnnn1-c1cc(CO[C@H]2CCCN(CC#CCCl)C2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The InChIKey is HIKVKAWDQDTTQN-UXMRNZNESA-N. The full InChI is InChI=1S/C25H25ClF3N5O/c1-18-30-31-32-34(18)22-15-19(14-21(16-22)25(27,28)29)17-35-23-10-7-13-33(12-6-5-11-26)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-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
(2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine has a molecular weight of 503.96 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine is sourced from PubChem (CID 57123707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).