methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride

C22H26ClF3N2O4 — CID 57402687

IUPACmethyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride
SMILESCOC(=O)N1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H25F3N2O4.ClH/c1-29-20-9-8-17(31-22(23,24)25)12-16(20)13-26-19-10-11-27(21(28)30-2)14-18(19)15-6-4-3-5-7-15;/h3-9,12,18-19,26H,10-11,13-14H2,1-2H3;1H/t18-,19-;/m0./s1
InChIKeyHDGZPIZCCOSRGZ-HLRBRJAUSA-N
MW474.91 g/mol
LogP4.73
Rot. Bonds6

About methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride

methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride (PubChem CID 57402687) has the molecular formula C22H26ClF3N2O4 and a molecular weight of 474.91 g/mol. Its IUPAC name is methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride
PubChem CID57402687
Molecular FormulaC22H26ClF3N2O4
Molecular Weight474.91 g/mol
Exact Mass474.15
IUPAC Namemethyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride
SMILESCOC(=O)N1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H25F3N2O4.ClH/c1-29-20-9-8-17(31-22(23,24)25)12-16(20)13-26-19-10-11-27(21(28)30-2)14-18(19)15-6-4-3-5-7-15;/h3-9,12,18-19,26H,10-11,13-14H2,1-2H3;1H/t18-,19-;/m0./s1
InChIKeyHDGZPIZCCOSRGZ-HLRBRJAUSA-N
XLogP4.73
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride?
The IUPAC name of methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride (CID 57402687) is methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride?
The canonical SMILES for methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride is COC(=O)N1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride?
The InChIKey is HDGZPIZCCOSRGZ-HLRBRJAUSA-N. The full InChI is InChI=1S/C22H25F3N2O4.ClH/c1-29-20-9-8-17(31-22(23,24)25)12-16(20)13-26-19-10-11-27(21(28)30-2)14-18(19)15-6-4-3-5-7-15;/h3-9,12,18-19,26H,10-11,13-14H2,1-2H3;1H/t18-,19-;/m0./s1.
What are the key properties of methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride?
methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride has a molecular weight of 474.91 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 57402687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).