2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride

C22H26Cl2F6N2O2 — CID 172722423

IUPAC2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride
SMILESCOc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C[C@@H]1CCCN(N)[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C22H24F6N2O2.2ClH/c1-32-18-10-9-17(20(31,21(23,24)25)22(26,27)28)13-16(18)12-15-8-5-11-30(29)19(15)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,13,15,19,31H,5,8,11-12,29H2,1H3;2*1H/t15-,19+;;/m0../s1
InChIKeyGRUAMEMYTBYWAV-GMWJYZTKSA-N
MW535.36 g/mol
LogP5.72
Rot. Bonds5

About 2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride

2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride (PubChem CID 172722423) has the molecular formula C22H26Cl2F6N2O2 and a molecular weight of 535.36 g/mol. Its IUPAC name is 2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride
PubChem CID172722423
Molecular FormulaC22H26Cl2F6N2O2
Molecular Weight535.36 g/mol
Exact Mass534.13
IUPAC Name2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride
SMILESCOc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C[C@@H]1CCCN(N)[C@@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C22H24F6N2O2.2ClH/c1-32-18-10-9-17(20(31,21(23,24)25)22(26,27)28)13-16(18)12-15-8-5-11-30(29)19(15)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,13,15,19,31H,5,8,11-12,29H2,1H3;2*1H/t15-,19+;;/m0../s1
InChIKeyGRUAMEMYTBYWAV-GMWJYZTKSA-N
XLogP5.72
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.36
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine
CID 70211297
3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one
CID 150999414
(2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine
CID 70200187
2-phenyl-3-[[5-propyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine
CID 67848360
(2R,3R)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)piperidin-1-amine
CID 174272241
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride
CID 172724889
(2S,3S)-2-phenyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-1-amine
CID 69239676
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one
CID 160723313
(2S,3S)-2-phenyl-3-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine;hydrochloride
CID 69240549
2-(3,4-dimethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118535888
(2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
CID 157228178
(2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride
CID 159014334

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride?
The IUPAC name of 2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride (CID 172722423) is 2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride.
What is the SMILES notation for 2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride?
The canonical SMILES for 2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride is COc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C[C@@H]1CCCN(N)[C@@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of 2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride?
The InChIKey is GRUAMEMYTBYWAV-GMWJYZTKSA-N. The full InChI is InChI=1S/C22H24F6N2O2.2ClH/c1-32-18-10-9-17(20(31,21(23,24)25)22(26,27)28)13-16(18)12-15-8-5-11-30(29)19(15)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,13,15,19,31H,5,8,11-12,29H2,1H3;2*1H/t15-,19+;;/m0../s1.
What are the key properties of 2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride?
2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride has a molecular weight of 535.36 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride is sourced from PubChem (CID 172722423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).