(2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol

C16H21F3N4O — CID 69145565

IUPAC(2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CNCc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C16H21F3N4O/c17-16(18,19)11-23-10-13(8-22-23)7-21-9-15(24)14(20)6-12-4-2-1-3-5-12/h1-5,8,10,14-15,21,24H,6-7,9,11,20H2/t14-,15+/m0/s1
InChIKeyJGWJVDCQFZXITM-LSDHHAIUSA-N
MW342.37 g/mol
LogP1.47
Rot. Bonds8

About (2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol

(2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol (PubChem CID 69145565) has the molecular formula C16H21F3N4O and a molecular weight of 342.37 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol
PubChem CID69145565
Molecular FormulaC16H21F3N4O
Molecular Weight342.37 g/mol
Exact Mass342.17
IUPAC Name(2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CNCc1cnn(CC(F)(F)F)c1
InChIInChI=1S/C16H21F3N4O/c17-16(18,19)11-23-10-13(8-22-23)7-21-9-15(24)14(20)6-12-4-2-1-3-5-12/h1-5,8,10,14-15,21,24H,6-7,9,11,20H2/t14-,15+/m0/s1
InChIKeyJGWJVDCQFZXITM-LSDHHAIUSA-N
XLogP1.47
TPSA76.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol with MolForge

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Related Compounds

N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(1-neopentyl-1H-pyrazol-4-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52944049
N-((2S,3R)-4-(1-(1-tert-butyl-1H-pyrazol-4-yl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52945191
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(1-neopentyl-1H-pyrazol-4-yl)cyclopropylamino)butan-2-yl)acetamide
CID 52946886
1-[[4-(Trifluoromethyl)phenyl]methylamino]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 2809228
2-(2-Pyrazol-1-ylethylamino)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 53536747
1-(3,4-Difluorophenyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]ethanol
CID 53621988
2-[2-(4-Methylpyrazol-1-yl)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 53622386
1-(3-Fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol
CID 56828862
1-(3,4-Difluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol
CID 56828863
(2S,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97470069
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97470406
3-(4-Fluorophenyl)-2-(3-pyrazol-1-ylpropylamino)propan-1-ol
CID 155119483

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol (CID 69145565) is (2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol is N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cnn(CC(F)(F)F)c1.
What is the InChIKey of (2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol?
The InChIKey is JGWJVDCQFZXITM-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21F3N4O/c17-16(18,19)11-23-10-13(8-22-23)7-21-9-15(24)14(20)6-12-4-2-1-3-5-12/h1-5,8,10,14-15,21,24H,6-7,9,11,20H2/t14-,15+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol?
(2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol has a molecular weight of 342.37 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-phenyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-ol is sourced from PubChem (CID 69145565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).