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

C22H24ClF3N4O — CID 67717432

IUPAC(2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
SMILESCl.Cn1nncc1-c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N4O.ClH/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;1H/t20-,21-;/m0./s1
InChIKeyBNUPYMCZRMQYTN-GUTACTQSSA-N
MW452.91 g/mol
LogP4.93
Rot. Bonds5

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

(2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride (PubChem CID 67717432) has the molecular formula C22H24ClF3N4O and a molecular weight of 452.91 g/mol. Its IUPAC name is (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
PubChem CID67717432
Molecular FormulaC22H24ClF3N4O
Molecular Weight452.91 g/mol
Exact Mass452.16
IUPAC Name(2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
SMILESCl.Cn1nncc1-c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N4O.ClH/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;1H/t20-,21-;/m0./s1
InChIKeyBNUPYMCZRMQYTN-GUTACTQSSA-N
XLogP4.93
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 54.93
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;hydrochloride?
The IUPAC name of (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride (CID 67717432) is (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride.
What is the SMILES notation for (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride?
The canonical SMILES for (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is BNUPYMCZRMQYTN-GUTACTQSSA-N. The full InChI is InChI=1S/C22H23F3N4O.ClH/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;1H/t20-,21-;/m0./s1.
What are the key properties of (2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride?
(2S,3S)-3-[[3-(3-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride has a molecular weight of 452.91 g/mol, XLogP of 4.93, 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;hydrochloride is sourced from PubChem (CID 67717432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).