3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride

C17H24ClF3N2O2 — CID 154898295

IUPAC3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride
SMILESCC(C)[C@H]1CN(Cc2cc(F)c(F)c(F)c2)C[C@@H]1NC(=O)CCO.Cl
InChIInChI=1S/C17H23F3N2O2.ClH/c1-10(2)12-8-22(9-15(12)21-16(24)3-4-23)7-11-5-13(18)17(20)14(19)6-11;/h5-6,10,12,15,23H,3-4,7-9H2,1-2H3,(H,21,24);1H/t12-,15+;/m1./s1
InChIKeyQEEQZKOHXOCQTK-YLCXCWDSSA-N
MW380.84 g/mol
LogP2.48
Rot. Bonds6

About 3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride

3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride (PubChem CID 154898295) has the molecular formula C17H24ClF3N2O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride
PubChem CID154898295
Molecular FormulaC17H24ClF3N2O2
Molecular Weight380.84 g/mol
Exact Mass380.15
IUPAC Name3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride
SMILESCC(C)[C@H]1CN(Cc2cc(F)c(F)c(F)c2)C[C@@H]1NC(=O)CCO.Cl
InChIInChI=1S/C17H23F3N2O2.ClH/c1-10(2)12-8-22(9-15(12)21-16(24)3-4-23)7-11-5-13(18)17(20)14(19)6-11;/h5-6,10,12,15,23H,3-4,7-9H2,1-2H3,(H,21,24);1H/t12-,15+;/m1./s1
InChIKeyQEEQZKOHXOCQTK-YLCXCWDSSA-N
XLogP2.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
CID 72937473
N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
CID 72887646
N-[1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
CID 156603804
4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride
CID 154899238
N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide
CID 133134391
N-[4-propan-2-yl-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 156606607
4-fluoro-2-methyl-N-[(3R,4S)-1-[3-(methylamino)-3-oxopropyl]-4-propan-2-ylpyrrolidin-3-yl]benzamide;hydrochloride
CID 154899341
3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride
CID 154899068
N-[(3S,4R)-1-[(1-ethylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70782992
2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride
CID 154898396
N-[(3S,4R)-1-[2-(methylamino)-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide
CID 133119467
N-methyl-N-[1-[(3,4,5-trifluorophenyl)methyl]piperidin-4-yl]acetamide
CID 174748455

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride?
The IUPAC name of 3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride (CID 154898295) is 3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride.
What is the SMILES notation for 3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride?
The canonical SMILES for 3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride is CC(C)[C@H]1CN(Cc2cc(F)c(F)c(F)c2)C[C@@H]1NC(=O)CCO.Cl.
What is the InChIKey of 3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride?
The InChIKey is QEEQZKOHXOCQTK-YLCXCWDSSA-N. The full InChI is InChI=1S/C17H23F3N2O2.ClH/c1-10(2)12-8-22(9-15(12)21-16(24)3-4-23)7-11-5-13(18)17(20)14(19)6-11;/h5-6,10,12,15,23H,3-4,7-9H2,1-2H3,(H,21,24);1H/t12-,15+;/m1./s1.
What are the key properties of 3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride?
3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride has a molecular weight of 380.84 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 154898295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).