1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride

C22H26ClF3N2O3 — CID 57400914

IUPAC1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@H]1CCN(C(C)=O)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C22H25F3N2O3.ClH/c1-15(28)27-11-10-20(19(14-27)16-6-4-3-5-7-16)26-13-17-12-18(30-22(23,24)25)8-9-21(17)29-2;/h3-9,12,19-20,26H,10-11,13-14H2,1-2H3;1H/t19-,20-;/m0./s1
InChIKeyHAQHEAPJUBPWJB-FKLPMGAJSA-N
MW458.91 g/mol
LogP4.51
Rot. Bonds6

About 1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride

1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride (PubChem CID 57400914) has the molecular formula C22H26ClF3N2O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
PubChem CID57400914
Molecular FormulaC22H26ClF3N2O3
Molecular Weight458.91 g/mol
Exact Mass458.16
IUPAC Name1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@H]1CCN(C(C)=O)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C22H25F3N2O3.ClH/c1-15(28)27-11-10-20(19(14-27)16-6-4-3-5-7-16)26-13-17-12-18(30-22(23,24)25)8-9-21(17)29-2;/h3-9,12,19-20,26H,10-11,13-14H2,1-2H3;1H/t19-,20-;/m0./s1
InChIKeyHAQHEAPJUBPWJB-FKLPMGAJSA-N
XLogP4.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride (CID 57400914) is 1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride is COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCN(C(C)=O)C[C@H]1c1ccccc1.Cl.
What is the InChIKey of 1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride?
The InChIKey is HAQHEAPJUBPWJB-FKLPMGAJSA-N. The full InChI is InChI=1S/C22H25F3N2O3.ClH/c1-15(28)27-11-10-20(19(14-27)16-6-4-3-5-7-16)26-13-17-12-18(30-22(23,24)25)8-9-21(17)29-2;/h3-9,12,19-20,26H,10-11,13-14H2,1-2H3;1H/t19-,20-;/m0./s1.
What are the key properties of 1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride?
1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride has a molecular weight of 458.91 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 57400914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).