(2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine

C22H23F3N4O — CID 57051102

IUPAC(2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
SMILESCn1nncc1-c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N4O/c1-29-19(13-27-28-29)17-10-15(11-18(12-17)22(23,24)25)14-30-20-8-5-9-26-21(20)16-6-3-2-4-7-16/h2-4,6-7,10-13,20-21,26H,5,8-9,14H2,1H3/t20-,21-/m0/s1
InChIKeyOQCZJCXZKVFYAD-SFTDATJTSA-N
MW416.45 g/mol
LogP4.51
Rot. Bonds5

About (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine

(2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine (PubChem CID 57051102) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine.

Molecular Properties

Compound Name(2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
PubChem CID57051102
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name(2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
SMILESCn1nncc1-c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N4O/c1-29-19(13-27-28-29)17-10-15(11-18(12-17)22(23,24)25)14-30-20-8-5-9-26-21(20)16-6-3-2-4-7-16/h2-4,6-7,10-13,20-21,26H,5,8-9,14H2,1H3/t20-,21-/m0/s1
InChIKeyOQCZJCXZKVFYAD-SFTDATJTSA-N
XLogP4.51
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The IUPAC name of (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine (CID 57051102) is (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine.
What is the SMILES notation for (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The canonical SMILES for (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine is Cn1nncc1-c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The InChIKey is OQCZJCXZKVFYAD-SFTDATJTSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-29-19(13-27-28-29)17-10-15(11-18(12-17)22(23,24)25)14-30-20-8-5-9-26-21(20)16-6-3-2-4-7-16/h2-4,6-7,10-13,20-21,26H,5,8-9,14H2,1H3/t20-,21-/m0/s1.
What are the key properties of (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
(2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine has a molecular weight of 416.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine is sourced from PubChem (CID 57051102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).