2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride

C13H18Cl2F3N3O2 — CID 68954916

IUPAC2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCCC1)C(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H16F3N3O2.2ClH/c14-13(15,16)9-4-3-8(7-18-9)11(20)10(17)12(21)19-5-1-2-6-19;;/h3-4,7,10-11,20H,1-2,5-6,17H2;2*1H
InChIKeyQNIWQCZBTALFAF-UHFFFAOYSA-N
MW376.21 g/mol
LogP1.93
Rot. Bonds3

About 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride

2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride (PubChem CID 68954916) has the molecular formula C13H18Cl2F3N3O2 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride
PubChem CID68954916
Molecular FormulaC13H18Cl2F3N3O2
Molecular Weight376.21 g/mol
Exact Mass375.07
IUPAC Name2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCCC1)C(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H16F3N3O2.2ClH/c14-13(15,16)9-4-3-8(7-18-9)11(20)10(17)12(21)19-5-1-2-6-19;;/h3-4,7,10-11,20H,1-2,5-6,17H2;2*1H
InChIKeyQNIWQCZBTALFAF-UHFFFAOYSA-N
XLogP1.93
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-quinolin-3-ylpropan-1-one;dihydrochloride
CID 68958966
2-amino-3-hydroxy-3-pyridin-3-yl-1-pyrrolidin-1-ylpropan-1-one
CID 50940502
(2R,3S)-2-amino-3-hydroxy-3-pyridin-3-yl-1-pyrrolidin-1-ylpropan-1-one;methane
CID 169423845
(2R,3S)-2-amino-3-(4-chlorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 24759914
2-amino-3-hydroxy-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 23572000
2,3-dihydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 170824360
(2R,3S)-2-amino-3-hydroxy-3-pyridin-4-yl-1-pyrrolidin-1-ylpropan-1-one;methane;sulfane
CID 158733904
(2R,3R)-2-amino-3-(furan-3-yl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one
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2-amino-3-hydroxy-3-(3-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 68959069
(2R,3S)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride
CID 161483552
(2S,3R)-2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylpropan-1-one;methane;sulfane;hydrochloride
CID 161483551
N-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxamide
CID 115778116

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride?
The IUPAC name of 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride (CID 68954916) is 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride is Cl.Cl.NC(C(=O)N1CCCC1)C(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride?
The InChIKey is QNIWQCZBTALFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2.2ClH/c14-13(15,16)9-4-3-8(7-18-9)11(20)10(17)12(21)19-5-1-2-6-19;;/h3-4,7,10-11,20H,1-2,5-6,17H2;2*1H.
What are the key properties of 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride?
2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride has a molecular weight of 376.21 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-1-pyrrolidin-1-yl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;dihydrochloride is sourced from PubChem (CID 68954916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).