(2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride

C15H23Cl2F3N2O — CID 86748768

IUPAC(2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C15H21F3N2O.2ClH/c16-15(17,18)14-7-4-8-20(14)10-13(21)12(19)9-11-5-2-1-3-6-11;;/h1-3,5-6,12-14,21H,4,7-10,19H2;2*1H/t12-,13-,14-;;/m0../s1
InChIKeyPXNRWSMEGBYUEG-PAALKQLMSA-N
MW375.26 g/mol
LogP2.79
Rot. Bonds5

About (2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride

(2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride (PubChem CID 86748768) has the molecular formula C15H23Cl2F3N2O and a molecular weight of 375.26 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride
PubChem CID86748768
Molecular FormulaC15H23Cl2F3N2O
Molecular Weight375.26 g/mol
Exact Mass374.11
IUPAC Name(2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C15H21F3N2O.2ClH/c16-15(17,18)14-7-4-8-20(14)10-13(21)12(19)9-11-5-2-1-3-6-11;;/h1-3,5-6,12-14,21H,4,7-10,19H2;2*1H/t12-,13-,14-;;/m0../s1
InChIKeyPXNRWSMEGBYUEG-PAALKQLMSA-N
XLogP2.79
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride with MolForge

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Related Compounds

(2R,3S)-3-amino-4-phenyl-1-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-2-ol
CID 67693709
(2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide
CID 70047046
(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen
CID 131719114
(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;dihydrochloride
CID 15947124
(3R)-3-amino-4-phenyl-1-pyrrolidin-1-ylbutan-2-ol
CID 143402490
(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol
CID 15947125
(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride
CID 158132619
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 57096217
(2S,3R)-3-amino-1-morpholin-4-yl-4-phenylbutan-2-ol;sulfane;dihydrochloride
CID 161196284
3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol
CID 166105707
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-phenylbutan-2-ol
CID 22351223
N-[1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]piperidin-3-yl]acetamide
CID 139013773

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride?
The IUPAC name of (2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride (CID 86748768) is (2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride.
What is the SMILES notation for (2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride?
The canonical SMILES for (2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride is Cl.Cl.N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCC[C@H]1C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride?
The InChIKey is PXNRWSMEGBYUEG-PAALKQLMSA-N. The full InChI is InChI=1S/C15H21F3N2O.2ClH/c16-15(17,18)14-7-4-8-20(14)10-13(21)12(19)9-11-5-2-1-3-6-11;;/h1-3,5-6,12-14,21H,4,7-10,19H2;2*1H/t12-,13-,14-;;/m0../s1.
What are the key properties of (2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride?
(2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride has a molecular weight of 375.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-phenyl-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-ol;dihydrochloride is sourced from PubChem (CID 86748768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).