(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride

C20H24ClF3N2O2 — CID 67677445

IUPAC(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1.Cl
InChIInChI=1S/C20H23F3N2O2.ClH/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14;/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3;1H/t17-,19-;/m1./s1
InChIKeyRHWHWJGHOFRMMN-POCMBTLOSA-N
MW416.87 g/mol
LogP4.60
Rot. Bonds6

About (2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride

(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride (PubChem CID 67677445) has the molecular formula C20H24ClF3N2O2 and a molecular weight of 416.87 g/mol. Its IUPAC name is (2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
PubChem CID67677445
Molecular FormulaC20H24ClF3N2O2
Molecular Weight416.87 g/mol
Exact Mass416.15
IUPAC Name(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1.Cl
InChIInChI=1S/C20H23F3N2O2.ClH/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14;/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3;1H/t17-,19-;/m1./s1
InChIKeyRHWHWJGHOFRMMN-POCMBTLOSA-N
XLogP4.60
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 10272852
(2R,3R)-N-[[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 70019616
(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 70200380
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 86758791
N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 18677585
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 57292442
(2S,3S)-N-[(2-methoxy-5-phenylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67618693
(2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10454013
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;dihydrochloride
CID 71311950
(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 44578056

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The IUPAC name of (2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride (CID 67677445) is (2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for (2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The canonical SMILES for (2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride is COc1ccc(OC(F)(F)F)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1.Cl.
What is the InChIKey of (2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The InChIKey is RHWHWJGHOFRMMN-POCMBTLOSA-N. The full InChI is InChI=1S/C20H23F3N2O2.ClH/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14;/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3;1H/t17-,19-;/m1./s1.
What are the key properties of (2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride has a molecular weight of 416.87 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 67677445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).