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

C25H25ClF3N5O — CID 18942154

IUPAC1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
SMILESCc1nnnn1-c1cc(COC2CCCN(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
InChIKeyHIKVKAWDQDTTQN-UHFFFAOYSA-N
MW503.96 g/mol
LogP4.95
Rot. Bonds6

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

1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine (PubChem CID 18942154) has the molecular formula C25H25ClF3N5O and a molecular weight of 503.96 g/mol. Its IUPAC name is 1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine.

Molecular Properties

Compound Name1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
PubChem CID18942154
Molecular FormulaC25H25ClF3N5O
Molecular Weight503.96 g/mol
Exact Mass503.17
IUPAC Name1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
SMILESCc1nnnn1-c1cc(COC2CCCN(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
InChIKeyHIKVKAWDQDTTQN-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The IUPAC name of 1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine (CID 18942154) is 1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine.
What is the SMILES notation for 1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The canonical SMILES for 1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine is Cc1nnnn1-c1cc(COC2CCCN(CC#CCCl)C2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The InChIKey is HIKVKAWDQDTTQN-UHFFFAOYSA-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.
What are the key properties of 1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
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 1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine is sourced from PubChem (CID 18942154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).