(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride

C22H36Cl2N2OS — CID 158132619

IUPAC(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride
SMILESC.Cl.Cl.N[C@H](Cc1ccccc1)[C@@H](O)CN1CCCC(c2ccccc2)C1.S
InChIInChI=1S/C21H28N2O.CH4.2ClH.H2S/c22-20(14-17-8-3-1-4-9-17)21(24)16-23-13-7-12-19(15-23)18-10-5-2-6-11-18;;;;/h1-6,8-11,19-21,24H,7,12-16,22H2;1H4;2*1H;1H2/t19?,20-,21+;;;;/m1..../s1
InChIKeyWFTCQINMGRTRRV-WCSOPIHJSA-N
MW447.52 g/mol
LogP4.39
Rot. Bonds6

About (2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride

(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride (PubChem CID 158132619) has the molecular formula C22H36Cl2N2OS and a molecular weight of 447.52 g/mol. Its IUPAC name is (2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride.

Molecular Properties

Compound Name(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride
PubChem CID158132619
Molecular FormulaC22H36Cl2N2OS
Molecular Weight447.52 g/mol
Exact Mass446.19
IUPAC Name(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride
SMILESC.Cl.Cl.N[C@H](Cc1ccccc1)[C@@H](O)CN1CCCC(c2ccccc2)C1.S
InChIInChI=1S/C21H28N2O.CH4.2ClH.H2S/c22-20(14-17-8-3-1-4-9-17)21(24)16-23-13-7-12-19(15-23)18-10-5-2-6-11-18;;;;/h1-6,8-11,19-21,24H,7,12-16,22H2;1H4;2*1H;1H2/t19?,20-,21+;;;;/m1..../s1
InChIKeyWFTCQINMGRTRRV-WCSOPIHJSA-N
XLogP4.39
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;dihydrochloride
CID 15947124
(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol
CID 15947125
(3R)-3-amino-4-phenyl-1-pyrrolidin-1-ylbutan-2-ol
CID 143402490
N-[1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]piperidin-3-yl]acetamide
CID 139013773
4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol
CID 143402498
(2S,3R)-3-amino-1-morpholin-4-yl-4-phenylbutan-2-ol;sulfane;dihydrochloride
CID 161196284
(2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride
CID 86748768
(2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol
CID 58255718
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylpiperidin-1-yl)propan-2-ol
CID 175811247
(2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide
CID 70047046
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-phenylbutan-2-ol
CID 22351223
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine
CID 43620478

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride?
The IUPAC name of (2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride (CID 158132619) is (2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride.
What is the SMILES notation for (2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride?
The canonical SMILES for (2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride is C.Cl.Cl.N[C@H](Cc1ccccc1)[C@@H](O)CN1CCCC(c2ccccc2)C1.S.
What is the InChIKey of (2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride?
The InChIKey is WFTCQINMGRTRRV-WCSOPIHJSA-N. The full InChI is InChI=1S/C21H28N2O.CH4.2ClH.H2S/c22-20(14-17-8-3-1-4-9-17)21(24)16-23-13-7-12-19(15-23)18-10-5-2-6-11-18;;;;/h1-6,8-11,19-21,24H,7,12-16,22H2;1H4;2*1H;1H2/t19?,20-,21+;;;;/m1..../s1.
What are the key properties of (2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride?
(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride has a molecular weight of 447.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride is sourced from PubChem (CID 158132619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).